THC

tripsit

marinol

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isomerdesign

THC

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isomerdesign

cis-Δ9-THC

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isomerdesign

inverse-Δ9-THC

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pubchem

Dronabinol

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druglab

Cannabis

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drugmap

Marinol

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wiki

Tetrahydrocannabinol

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Cis-THC

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SMILES:CCCCCC1=CC(O)=C2C(=C1)OC(C)(C)C1CCC(C)=CC21

InChI:InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3

InChI key:CYQFCXCEBYINGO-UHFFFAOYSA-N

Synonyms: UNII-7J8897W37S, (-)-trans-delta9-Tetrahydrocannabinol,Delta9-Tetrahydrocannabinol 250 microg/mL in Acetonitrile,NSC 134454,BIDD:GT0427, delta(sup 1)-Thc,(-)-trans-delta9-Tetrahydrocannabinol,(-)-.DELTA.9-THC, Trans-delta9-Tetrahydrocannabinol,(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol,L-trans-delta9-Tetrahydrocannabinol, Delta(9)-Tetrahydrocannabinol, delta(1)-Tetrahydrocannabinol,6H-Dibenzo(b,d)pyran-1-ol, 6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-, trans-,(-)-trans-Delta1-Tetrahydrocannabinol,(-)-delta(sup 1)-3,4-trans-Tetrahydrocannabinol, Delta(9)-Tetrahydrocannibinol,delta(sup 1)-Thc,delta(sup 1)-Tetrahydrocannabinol, (-)-DELTA9-Tetrahydrocannabinol,BDBM60994,.DELTA.9-trans-Tetrahydrocannabinol,Epitope ID:224552, Abbott 40566,(-)-Delta9-THC (Dronabinol) 1.0 mg/ml in Methanol,(6AR,10AR)-6,6,9-TRIMETHYL-3-PENTYL-6H,6AH,7H,8H,10AH-BENZO[C]ISOCHROMEN-1-OL, Delta9-THC,QCD 84924, Promega,CHEBI:66964,6H-Dibenzo[b, 6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-, (6aR-trans)-,L-delta1-trans-Tetrahydrocannabinol,(-)-.DELTA.9-Tetrahydrocannabinol,(6aR-trans)-6a,7,8,10a-Tetrahydro-6,6,9-trimethyl-3-pentyl-6H-dibenzo[b,d]pyran-1-ol,Tetrahydrocannabinol, Delta1-Tetrahydrocannabinol,INT-0010/06,1-trans-.delta.(sup9)-tetrahydrocannabinol, Delta9-Tetrahydrocannabinol (VAN),Dronabinol (USP/INN),(-)-.delta.(sup9)-trans-Tetrahydrocannabinol, L-trans-delta9-Tetrahydrocannabinol,delta(9)-THC,L-trans-.delta.9-Tetrahydrocannabinol, 1-trans-delta(sup 9)-Tetrahydrocannabinol,DRONABINOL [VANDF], Delta(sup 9)-Thc,delta9-trans-Tetrahydrocannabinol,J882F, (l)-delta(sup 1)-Tetrahydrocannabinol,THC, (L)-delta1-Tetrahydrocannabinol,Tetrahydrocannabinols (-)-trans-.delta.9-form,(-)-delta9-trans-Tetrahydrocannabinol,(10R,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol, Hashish,delta(9)-Tetrahydrocannibinol, Dronabinol [USAN:INN], Delta9-Tetrahydrocannabinol,Tox21_112616, Delta(sup 1)-Tetrahydrocannabinol,(l)-delta1-Tetrahydrocannabinol, Namisol, DELTA1-THC,US9416103, Delta9-THC,δ9--tetrahydrocannabinol,6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol(DeltaE-9-THC),(-)-Delta9-Tetrahydrocannabinol (Delta9-THC) 100 microg/mL in Methanol,6,6,9-Trimethyl-3-pentyl-7,8,9,10-tetrahydro-6H-dibenzo(b,d)pyran-1-ol,Compassia, delta1-THC,delta1-Tetrahydrocannabinol (VAN),DRONABINOL [MART.],trans-Δ9-THC,7J8897W37S, TETRAHYDROCANNABINOL,CAS-1972-08-3, (-)-delta9-Tetrahydrocannabinol,C06972, Omegaven,(-)-Delta9-Tetrahydrocannabinol (Delta9-THC) 1000 microg/mL in Methanol,DRONABINOL [USAN], MaxEPA, delta(sup 9)-Thc,TETRAHYDROCANNABINOL,GTPL2424,DRONABINOL [HSDB], (-)-delta1-Tetrahydrocannabinol, QCD 84924,Dronabinolum, (-)-DELTA9-trans-Tetrahydrocannabinol,thc,BDBM50007391,delta(1)-Tetrahydrocannabinol,(6aR-trans)-6a,7,8,10a-Tetrahydro-6,6,9-trimethyl-3-pentyl-6H-dibenzo(b,d)pyran-1-ol,3-Pentyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydro-6H-dibenzo(b,d)pyran-1-ol,delta1-Tetrahydrocannabinol,.delta.-9-tetrahydrocannabinol,trans-6a,7,8,10a-Tetrahydro-6,6,9-trimethyl-3-pentyl-6H-dibenzo(b,d)pyran-1-ol, (-)-delta(sup 1)-3,4-trans-Tetrahydrocannabinol, Delta(9)-tetrahydrocannabinol,cesamet,(-)-.DELTA.9-trans-Tetrahydrocannabinol,SCI-110 component dronabinol, Dronabinol (USP/INN),delta-Tetrahydrocannabinol (THC), L-delta1-Tetrahydrocannabinol,(L)-.delta.1-Tetrahydrocannabinol, Fish oils, omega-3 fatty acid-high,CHEMBL465, 1972/8/3, delta(9)-Tetrahydrocannibinol,delta(sup 9)-Thc,6H-Dibenzo[b,d]pyran-1-ol, 6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-, (6aR-trans)-,DRONABINOL [INN], Sonergx,dronabinol, 1-trans-delta9-Tetrahydrocannabinol,DTXCID101327, Fats and Glyceridic oils, fish, n-3 fatty acid-high,Dronabinol [USAN:USP:INN],TCI, Delta(sup 9)-Tetrahydrocannabinol, (-)-delta(sup9)-trans-Tetrahydrocannabinol, 9-tetrahydrocannabinol,(-)-delta1-Tetrahydrocannabinol,Namisol, Delta-THC,Cannabinol, tetrahydro- (6CI),Abbott 40566,delta 9-Tetrahydrocannabinol, Marinol (TN), SP 104,8,8-Dimethyl-11-methylene-5-pentyl-3,4,8a,9,10,11,12,12a-octahydro-2H,8H-1,7-dioxa-benzo[c]phenanthrene, Delta(9)-THC, Trans-delta-9-Tetrahydrocannabinol,(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol,NSC-134454,(6aR,10aR)-6a,7,8,10a-Tetrahydro-6,6,9-trimethyl-3-pentyl-6H-dibenzo(b,d)pyran-1-ol, THC-delta-9,SP-104,ABBOTT-40566,CCRIS 4726,Q190067, (-)-3,4-trans-Delta1-Tetrahydrocannabinol,L-.delta.1-Tetrahydrocannabinol, Ganja,Dronabinol (Synthetic), Delta(sup9)-THC, 1-trans-delta-9-Tetrahydrocannabinol,6,9-Trimethyl-3-pentyl-7,8,9,10-tetrahydro-6H-dibenzo[b,d]pyran-1-ol,.DELTA.1-Tetrahydrocannabinol,Deltanyne,14C-.DELTA.1-Tetrahydrocannabinol,PDSP2_000714,delta9-thc,syndros, Cannabis resin, delta(9)-Tetrahydrocannabinol,Dronabinol, delta1-Tetrahydrocannabinol,Cannabinol, Delta1-tetrahydro- (7CI), Trans-DELTA9-Tetrahydrocannabinol, delta-9-THC,(-)-trans-Delta9-THC,(-)-delta(sup 1)-3,4-trans-Tetrahydrocannabinol(l)-delta(sup 1)-Tetrahydrocannabinol,INT-0010,DRONABINOL [USP MONOGRAPH],trans-delta9-Tetrahydrocannabinol,.delta.(sup9)-THC,(-)-(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol,SP 104,D00306,1-trans-delta(sup9)-tetrahydrocannabinol, (-)-trans-Delta1-Tetrahydrocannabinol, THC, Relivar, Cannabinol, Delta1-tetrahydro-(7CI), 9-ene-Tetrahydrocannabinol, Cannabinol, tetrahydro-(6CI),(6AR,10AR)-6,6,9-TRIMETHYL-3-PENTYL-6A,7,8,10A-TETRAHYDRO-6H-DIBENZO(B,D)PYRAN-1-OL,.delta.-9-THC,delta9-Tetrahydrocannabinol (VAN),delta(9)-Tetrahydrocannabinol,1-trans-delta9-Tetrahydrocannabinol, (-)-delta9-(trans)-Tetrahydrocannabinol,Tetrahydrocannabinols (-)-delta1-3,4-trans-form, delta9-Tetrahydrocannabinol, Deltanyne, Delta9-trans-Tetrahydrocannabinol, 1-trans-delta(sup9)-tetrahydrocannabinol,Dronabinolum [Latin],δ9-thc,DB00470,(-)-.DELTA.1-3,4-TRANS-TETRAHYDROCANNABINOL,delta9-tetrahydrocannabinol, (-)-trans-DELTA9-Tetrahydrocannabinol,1-trans-delta-9-Tetrahydrocannabinol, Delta9-Tetrahydrocannabinol solution, (-)-delta9-trans-Tetrahydrocannabinol,Cannabinol, 1-trans-.delta.(sup9)-tetrahydro-,(l)-delta(sup 1)-Tetrahydrocannabinol,DTXSID6021327, SP,TETRAHYDROCANNABINOL, DELTA-9 TRANS,delta-9-Tetrahydrocannabinol,Marinol (TN),cis-Δ9-THC,6465-30-1,delta(sup 9)-Tetrahydrocannabinol, Delta(1)-Tetrahydrocannabinol,QCD-84924,6H-Dibenzo(b,d)pyran-1-ol, 6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-, (6aR,10aR)-, Dronabinolum,Δ1-THC,inverse-Δ9-THC, Delta-9-tetrahydrocannabinol, 6H-Dibenzo, L-delta(sup 1)-tetrahydrocannabinol,(+/-)-delta9-Tetrahydrocannabinol, delta-9-tetrahydrocannabinol,.DELTA.1-THC, delta(9)-THC, DELTA1-Tetrahydrocannabinol, Trans-tetrahydrocannabinol, Delta(1)-THC, (-)-DELTA9-THC,DRONABINOL [ORANGE BOOK],Syndros,(-)-Delta9-THC (Dronabinol) 5.0 mg/ml in Methanol, (-)-DELTA1-Tetrahydrocannabinol, Delta1-Tetrahydrocannabinol (VAN),delta-9 Tetrahydrocannabinol, DELTA9-trans-Tetrahydrocannabinol,(-)-trans-.DELTA.9-Tetrahydrocannabinol,DTXSID001038830,delta-9-tetrahydrocannabinol,(-)-Delta9-THC (Dronabinol) 0.1 mg/ml in Methanol,Δ9-THC,DELTA9-THC,Relivar,(-)-.DELTA.1-Tetrahydrocannabinol,(S)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol,DEA No. 7369, Delta(sup 1)-Thc,6H-Dibenzo[b, 6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-, 1-trans-D9-Tetrahydrocannabinol,Cannabinol, delta1-tetrahydro-,6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol(delta9-THC(delta9-tetrahydrocannabinol)),.DELTA.9-Tetrahydrocannabinol,delta9-Tetrahydrocannabinol, CAT-310,9-tetrahydrocannabinol, Drona binol,Cannabinol, .DELTA.1-tetrahydro-, (l)-delta1-Tetrahydrocannabinol, DRG-0138,6H-dibenzo[b,d]pyran-1-ol, 6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-, (6aR,10aR)-,DRG-0138, Marincap, Tetrahydrocannabinols (-)-delta1-3,4-trans-form,L-.delta.1-trans-Tetrahydrocannabinol, Compassia,delta1-THC,NSC134454, L-delta1-trans-Tetrahydrocannabinol, Dronabinolum [Latin],DRONABINOL [WHO-DD],6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol, (-)-trans-Delta9-THC,6H-Dibenzo[b, 6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-, trans-, Delta1-THC,CAT-310, delta9-THC, Omega-3-Fatty acid, Pro-Mega,(-)-3,4-trans-Delta1-Tetrahydrocannabinol, Tetrahydrocannabinol delta9,Tetrahydro-6,6,9-trimethyl-3-pentyl-6H-dibenzo(b,d)pyran-1-ol, 14C-DELTA1-Tetrahydrocannabinol,SCHEMBL4609,6H-Dibenzo(b,d)pyran-1-ol, 6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-, (6aR-trans)-,3ls4,1-trans-delta(sup 9)-Tetrahydrocannabinol,trans-.DELTA.9-Tetrahydrocannabinol,Tetrahydrocannabinol delta9, Tetranabinex, Fish oils, n-3 fatty acid-high,(-)-delta9-Tetrahydrocannabinol,Cannabinol, 1-trans-delta(sup 9)-tetrahydro-,Delta-9-Tetrahydrocannabinol, United States Pharmacopeia (USP) Reference Standard, 9-delta-Tetrahydrocannabinol,HSDB 6471,.DELTA.9-THC,TETRAHYDROCANNABINOLS (-)-TRANS-.DELTA.9-FORM [MI], Delta-9-THC,(6aR,10aR)-6a,7,8,10a-Tetrahydro-6,6,9-trimethyl-3-pentyl-6H-dibenzo[b,d]pyran-1-ol,Marinol,1972-08-3,delta9-THC,delta-9-THC
Categories (non-exhaustive):

Similarities

Being able to identify molecules that are similar to the one we study can allow to infer some of its properties. There are several ways of measuring the similarity between molecules, by their structure, effects, pharmacological interactions etc. In the following, you can find similar molecules according to various criterions and tools that we developed. To understand the limitations of these comparisons, it is crucial to always refer to the methodology that was used to measure those similarities. Please note: This information is provided solely for informational purposes and should not be interpreted as medical advice.

To measure structural similarity, we use the Mol2vec method, which is a neural network that processes molecules and transform them into points in spaces, such that molecules with chemically related substructures are transformed into points that are close in space.

Molecule properties

Using the KGPT Deep Learning model, we predict several property of the molecule. Predictions are grouped by the dataset that was used to get those prediction. Along with each prediction, we provide a plot that shows the distribution of predicted values on the train/test/val dataset. This gives an estimate of the reliability of the model.

Description: A dataset focused on predicting the inhibitory effects of molecules on the enzyme beta-secretase 1 (BACE1). BACE1 inhibition is a potential target for Alzheimer's disease treatment.
Class
TrainValTest
2.88-3.70-1.36
Description: A dataset providing insights on the ability of molecules to penetrate the blood-brain barrier. Crucial for understanding the potential of molecules as central nervous system drugs.
p_np
TrainValTest
-2.24-3.290.40
Description: This dataset deals with the FDA approval status and clinical trial toxicity of molecules. Important for understanding the safety and regulatory status of compounds.
CT_TOX
TrainValTest
-0.49-0.78-0.91
FDA_APPROVED
TrainValTest
0.53-1.27-0.50
Description: A dataset that predicts the solubility of molecules in water. Solubility is an essential property influencing bioavailability and the potential formulation of a drug.
logSolubilitylog(mol/L)
-1.98
TrainValTest
Description: This dataset is centered on predicting the free energy when a molecule is dissolved in water. The energy changes can affect molecular interactions in biological systems.
freesolvkcal/mol
-0.63
TrainValTest
Description: A dataset predicting the lipophilicity of molecules. Lipophilicity is a crucial factor affecting the distribution, metabolism, and excretion of drugs in the body.
lipoAlogP
1.72
TrainValTest
Description: This dataset gives insights into the metabolic stability of molecules. High metabolic stability often results in a longer half-life, influencing drug dosage and frequency.
low
TrainValTest
-0.17-3.50-2.88
high
TrainValTest
0.72-3.55-0.49
27 entries
12 entries
617 entries

Advanced insights

In the following we provide more advanced analysis about the interactions of a molecule with the human metabolism, docking sites etc.

Affinities

Binding affinities with a list of 61 predefined docking sites. Those affinities are used to compute the interactions similarities.

AF-A5X5Y0
AF-O95264
AF-P08588
AF-P08908
AF-P13945
AF-P18089
AF-P21728
AF-P21918
AF-P25100
AF-P28221
AF-P28566
AF-P46098
AF-Q9Y2T6
P08913_6KUX
P14416_6CM4
P18825_6KUW
P21917_5WIU
P28222_4IAR
P28223_6WGT
P28335_6BQH
P35462_3PBL
P41595_4IB4

Interaction of this molecule with metabolism

We use a Deep Learning model to predict the interactions of this molecule with metabolism. Refer to the source to understand the methodology.

Reactions that metabolize this molecule
Aromatic OH-glucuronidation BTMR0166
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C27H38...

Sulfonation of phenolic compound BTMR1376
Enzymes: 2.8.2.1
Reagents
isomerdesign

Δ9-THC sulfate

Methylation of phenolic compound BTMR1377
Enzymes: 2.1.1.25
Reagents
isomerdesign

(6aR,10aR)-1-Methoxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran

Hydroxylation of antepenultimate aliphatic secondary carbon BTMR1072
Enzymes: CYP1A2 CYP2E1
Reagents
isomerdesign

3″-OH-Δ9-THC

wiki

3'-Hydroxy-THC

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring BTMR1077
Reagents

Metabolite: InChI=1S/C21H30...

Hydroxylation of alicyclic secondary carbon BTMR1068
Reagents
isomerdesign

8-Hydroxy-Δ9-THC

Hydroxylation of alicyclic secondary carbon BTMR1068
Reagents

Metabolite: InChI=1S/C21H30...

Hydroxylation of penultimate aliphatic secondary carbon BTMR1074
Reagents

Metabolite: InChI=1S/C21H30...

Epoxidation of alkene BTMR0110
Reagents

Metabolite: InChI=1S/C21H30...

Hydroxylation of terminal methyl BTMR1061
Reagents

Metabolite: InChI=1S/C21H30...

Terminal desaturation BTMR1190
Reagents

Metabolite: InChI=1S/C21H28...

Hydroxylation of alicyclic tertiary carbon BTMR1243
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C21H30...

Hydroxylation of alicyclic tertiary carbon BTMR1243
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C21H30...

Hydroxylation of methyl carbon adjacent to aliphatic ring BTMR0054
Reagents
isomerdesign

6β-Hydroxymethyl-Δ9-THC

Hydroxylation of methyl carbon adjacent to aliphatic ring BTMR0054
Reagents
isomerdesign

11-Hydroxy-Δ9-THC

wiki

11-Hydroxy-THC

Reactions that metabolism produce from this molecule
Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

SP-111

wiki

THC morpholinylbutyrate

Decarboxylation of fused benzene BTMR0284
Enzymes: Unspecified bacterial decarboxylase
Products
isomerdesign

Tetrahydrocannabinolic acid B

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

ADL 1137

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Δ9-THC propionate

Sulfohydrolysis of arylsulfate BTMR0556
Enzymes: 3.1.6.1
Products
isomerdesign

Δ9-THC sulfate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
psychonaut

THC-O

isomerdesign

Δ9-THC acetate

wiki

THC-O-acetate

O-Dealkylation BTMR0052
Products
isomerdesign

(6aR,10aR)-1-Methoxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Δ9-THC succinate

wiki

THC hemisuccinate