Morphine

tripsit

morphine

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psychonaut

Morphine

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isomerdesign

17-Methyl-7,8-didehydro-4,5α-epoxymorphinan-3,6α-diol

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pubchem

Morphine

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druglab

Morphine

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drugmap

Morphine

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wiki

Morphine

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wiki

(+)-Morphine

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SMILES:CN1CCC23C4=C5C=CC(O)=C4OC2C(O)C=CC3C1C5

InChI:InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3

InChI key:BQJCRHHNABKAKU-UHFFFAOYSA-N

Synonymes: (1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18),15-tetraene-10,14-diol,4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diolMorphine,Hocus,MORPHINE [VANDF],Morphine [BAN],(morphine) 4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol,CHEBI:17303,7,8-Didehydro-4,5-epoxy-17-methyl-morphinan-3,6-diol,US11484525, Compound Morphine,Dimorf,CCRIS 5762,Morphia,4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol(morphine sulfate),MORPHINE; (5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17-METHYLMORPHINIAN-3,6-DIOL; MORPHIUM; MORPHIA; DOLCONTIN; DUROMORPH; MORPHINA; NEPENTHE,4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol(Morphine)(HCl),Morphine (BAN),Kadian,methyl[?]diol,Nepenthe,4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol(morphine),Morphin [German],Morphine 0.1 mg/ml in Methanol,Morphine anhydrous,HYDROMORPHONE HYDROCHLORIDE IMPURITY C [EP IMPURITY],IDS-NM-009,9H-9,9c-Iminoethanophenanthro(4,5-bcd)furan-3,5-diol, 4alpha,5,7alpha,8-tetrahydro-12-methyl-,(5.alpha.,6.alpha.)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol,MORPHINE SULFATE,MORPHINAN-3,6-DIOL, 7,8-DIDEHYDRO-4,5-EPOXY-17-METHYL, (5.ALPHA.,6.ALPHA.)-,Roxanol,Ospalivina,4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol,7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol(morphine),MORPHINE [WHO-DD],Morpho,17-Methyl-7,8-didehydro-4,5α-epoxymorphinan-3,6α-diol,6-tert-Butyl-3-methyl-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocine,CHEMBL70,Epitope ID:116646,DepoDur,Anhydrous morphine,MORPHINE [MART.],MOR,2-{4-[2,4-diamino-6-pteridinylmethyl(methyl)amino]phenylcarboxamido}pentanedioic acid(morphine),CODEINE HYDROCHLORIDE DIHYDRATE IMPURITY B [EP IMPURITY],Oramorph,ZINC3812983, Oramorph Sr,Morphine extended release,Morphine solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material,DIHYDROCODEINE HYDROGEN TARTRATE IMPURITY B [EP IMPURITY],Meconium,MORPHINE [HSDB],UNII-76I7G6D29C,(1S,5R,13R,14S)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol,D-(-)-Morphine,4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol(Morphine),Morphine (anhydrous),CODEINE PHOSPHATE HEMIHYDRATE IMPURITY B [EP IMPURITY], Astramorph Pf,7,8-DIDEHYDRO-4,5.ALPHA.-EPOXY-17-METHYLMORPHINAN-3,6.ALPHA.-DIOL,(-)-(etorphine),Infumorph,Dinamorf, Duramorph Pf,APOMORPHINE HYDROCHLORIDE HEMIHYDRATE IMPURITY B [EP IMPURITY],Morphinism, Ms Contin,Morphina,17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol,BDBM579485, Depodur,9H-9,9c-Iminoethanophenanthro(4,5-bcd)furan-3,5-diol, 4a,5,7a,8-tetrahydro-12-methyl-,(5alpha,6beta)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol,Cube juice,Duromorph,Morphine Anhydrate,(5R,6S)-4,5-Epoxy-17-methylmorphin-7-en-3,6-diol,Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-,Ms Emma,HYDROMORPHONE HYDROCHLORIDE IMPURITY, MORPHINE- [USP IMPURITY],6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol(Morphine),4,5alpha-Epoxy-17-methyl-7-morphinen-3,6alpha-diol,RMS,MORPHINE [MI],CODEINE MONOHYDRATE IMPURITY B [EP IMPURITY],Morphinum,D08233,Morphin,(-)(5.alpha.,6.alpha.)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol,4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol((Morphine)),Morfina,7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol,N02AA01,3-(4-Hydroxy-phenyl)-1-propyl-piperidine-3-carboxylic acid ethyl ester,76I7G6D29C,HSDB 2134,MORPHINE (ANHYDROUS) [VANDF],(5α,6α)-17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol,Morphina [Italian],Morphine;4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol,4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol ;sulphate salt(morphine),HYDROCODONE HYDROGEN TARTRATE 2.5-HYDRATE IMPURITY A [EP IMPURITY],Hydromorphone hydrochloride impurity, morphine-,MOI,Dreamer,M-Eslon,CODEINE PHOSPHATE SESQUIHYDRATE IMPURITY B [EP IMPURITY],Morphine 1.0 mg/ml in Methanol,BDBM50000092,Aguettant,Moscontin,Morfina [Italian],Morphine,4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol ; HydroChloride,BIDD:GT0147,(1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraene-10,14-diol,Morphium,SCHEMBL2997, Kadian,4,5.ALPHA.-EPOXY-17-METHYL-7,8-DIDEHYDROMORPHINAN-3,6.ALPHA.-DIO,l-Morphine,Unkie,Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5..alpha.,6.alpha.)-,NSC11441,(-)-Morphine,DTXSID9023336,Morphine polistirex,(1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0?,??.0?,??.0?,??]octadeca-7,9,11(18),15-tetraene-10,14-diol,(4R,4aR,7S,7aR,12bS)-3-Methyl-2,3,4,4a,7,7a-hexahydro-1H-4,12-methano[1]benzofuro[3,2-e]isoquinoline-7,9-diol,4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol (morphine),(Morphine),(5alpha,6alpha)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol,(-)Morphine sulfate,GTPL1627,Dulcontin,Sevredol,57-27-2,4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol,Substitol (TN),EINECS 200-320-2,(5R,6S,9R,13S,14R)-4,5-Epoxy-N-methyl-7-morphinen-3,6-diol,morphine,Morfina Dosa (TN),4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol,sulfate(Morphinesulfate),DB00295,Statex SR,Morphinan-3,6-alpha-diol, 7,8-didehydro-4,5-alpha-epoxy-17-methyl-,MS Contin,Avinza, Infumorph,(7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL, Morphine Sulfate,C01516,(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol,(5alpha,6alpha)-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol,(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol,Hard stuff,AKOS015966554,Q81225,DEA No. 9300
Catégories (non exhaustives):

Similarités

Pouvoir identifier des molécules similaires à celle que nous étudions peut permettre d'inférer certaines de ses propriétés. Il existe plusieurs façons de mesurer la similitude entre les molécules, par leur structure, leurs effets, leurs interactions pharmacologiques, etc. Vous pouvez trouver ci-dessous des molécules similaires selon divers critères et des outils que nous avons développés. Pour comprendre les limitations de ces comparaisons, il est crucial de se référer toujours à la méthodologie utilisée pour mesurer ces similitudes.Veuillez noter : Ces informations sont fournies uniquement à des fins informatives et ne doivent pas être interprétées comme des conseils médicaux.

Pour mesurer la similarité structurelle, nous utilisons la méthode Mol2vecmol2vec, qui est un réseau neuronal qui traite les molécules et les transforme en points dans l'espace, de telle sorte que les molécules avec des sous-structures chimiquement apparentées soient transformées en points proches dans l'espace.

Propriétés moléculaires

En utilisant le modèle de KGPT Deep Learning, nous prédisons plusieurs propriétés de la molécule. Les prédictions sont regroupées par l'ensemble de données utilisé pour les obtenir. Avec chaque prédiction, nous fournissons un graphique montrant la distribution des valeurs prédites sur l'ensemble d'entraînement/test/validation. Cela donne une estimation de la fiabilité du modèle.

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)
-0.55
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
-2.38
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
-1.41
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

Perspectives avancées

Nous fournissons des analyses plus avancées sur les interactions d'une molécule avec le métabolisme humain, les sites de liaison, etc.

Affinités

Affinités de liaison avec une liste de 61 sites de liaison prédéfinis. Ces affinités sont utilisées pour calculer les similarités d'interactions.

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 de cette molécule avec le métabolisme

Nous utilisons un modèle d'apprentissage en profondeur pour prédire les interactions de cette molécule avec le métabolisme. Consultez la source pour comprendre la méthodologie.

Réactions qui métabolisent cette molécule
Dehydrogenation of secondary alcohol BTMR0031
Enzymes: 1.1.1.1
Reagents
drugmap

MORPHINONE

wiki

Morphinone

Aromatic OH-glucuronidation BTMR0166
Enzymes: 2.4.1.17
Reagents
wiki

Morphine-3-glucuronide

Sulfonation of phenolic compound BTMR1376
Enzymes: 2.8.2.1
Reagents

Metabolite: InChI=1S/C17H19...

Sulfation of secondary alcohol BTMR0502
Enzymes: 2.8.2.2
Reagents

Metabolite: InChI=1S/C17H19...

Methylation of phenolic compound BTMR1377
Enzymes: 2.1.1.25
Reagents
psychonaut

Codeine

tripsit

codeine

isomerdesign

Codeine

isomerdesign

Isocodeine

pubchem

Codeine

druglab

Codéine

drugmap

Codeine

wiki

Isocodeine

wiki

Codeine

N-Oxidation of alicyclic tertiary amine BTMR1099
Reagents
isomerdesign

Morphine N-oxide

wiki

Morphine-N-oxide

N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents
isomerdesign

7,8-Didehydro-4,5α-epoxymorphinan-3,6α-diol

drugmap

normorphine

wiki

Normorphine

Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C17H19...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C17H19...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C17H19...

Epoxidation of alkene BTMR0110
Reagents

Metabolite: InChI=1S/C17H19...

Hydroxylation of alicyclic tertiary carbon BTMR1243
Enzymes: CYP1A2
Reagents
isomerdesign

14-Hydroxymorphine

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C17H19...

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C17H19...

Réactions qui produisent du métabolisme à partir de cette molécule
O-Dealkylation BTMR0052
Products
isomerdesign

Carboxymethyl morphine

O-Dealkylation BTMR0052
Products
psychonaut

Codeine

tripsit

codeine

isomerdesign

Codeine

isomerdesign

Isocodeine

pubchem

Codeine

druglab

Codéine

drugmap

Codeine

wiki

Isocodeine

wiki

Codeine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

3-MAM

wiki

3-Monoacetylmorphine

O-Dealkylation of dialkylether BTMR1129
Products
wiki

Heterocodeine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

6-Pivaloylmorphine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

6-MAM

O-Dealkylation BTMR0052
Products
psychonaut

Ethylmorphine

tripsit

ethylmorphine

isomerdesign

3-Ethoxy-17-methyl-7,8-didehydro-4,5α-epoxymorphinan-6α-ol

druglab

Éthylmorphine

drugmap

Ethylmorphine

wiki

Ethylmorphine

O-Dealkylation BTMR0052
Products
isomerdesign

17-Methyl-3-[2-(morpholin-4-yl)ethoxy]-7,8-didehydro-4,5α-epoxymorphinan-6α-ol

wiki

Pholcodine

O-Dealkylation BTMR0052
Products
isomerdesign

Benzylmorphine

wiki

Benzylmorphine