PMA

tripsit

pma

Check on tripsit

psychonaut

PMA

Check on psychonaut

pubchem

Phorbol 12-myristate 13-acetate

Check on pubchem

druglab

PMA

Check on druglab

drugmap

phorbol 12-myristate 13-acetate

Check on drugmap

SMILES:CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O

InChI:InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3

InChI key:PHEDXBVPIONUQT-UHFFFAOYSA-N

Synonyms: s7791,4beta-Phorbol-12-myristate-13-acetate,12-o-tetradecanoyl phorbol-13-acetate,Tetradecanoylphorbol acetate,KBio2_000364,Q416716,(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl tetradecanoate,TPA,KBio3_000707,KBio2_002932,Phorbol monoacetate monomyristate,Phorbol 12-myristate 13-acetate, >=99% (TLC), film or powder,NCGC00161633-05,NSC-262644,UPCMLD-DP069,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha)]-,Spectrum2_001911,SpecPlus_000801,Phorbol myristate acetate,(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(Acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a ,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl tetradecanoate,BIDD:PXR0145,yristate,HMS1792D05,5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-beta,1b-alpha,4,4a,7a-beta,7b,8,9,9a-decahydro-4a-alpha,7b-beta,9-alpha,9a-beta-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-beta-tetramethyl-, 9a-acetate 9-m,EX-A6920,NCGC00161633-04,CHEMBL279115,Phorbol-12-myristate-13-acetate - CAS 16561-29-8,phorbol 13-acetate 12-myristate,Phorbol 12-myristate 13-acetate diester,(1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl tetradecanoate, tetradecanoyl-beta-phorbol acetate,12-Tetradecanoylphorbol 13-acetate,tetradecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9,C05151,NSC262644,NSC-262244,LMPR0104330002,Bio1_001278,Myristic acid, 9-ester with 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-4a-beta,7b-alpha,9-beta,9a-alpha-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-alpha-tetramethyl-5H-cyclopropa(3,4)benz(1,2-e)azulen-5-one, 9a-acetate,Tetradecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester,HMS1990D05,13-Tetradecanoylphorbol acetate,CCG-39863,Phorbol acetate, myristate,Pma (phorbol ester),Cocarcinogen A1,BDBM50099066,Spectrum4_000889,KBio1_001841,PMA, for use in molecular biology applications, >=99% (TLC),Phorbol-12-myristate 13-acetate,BSPBio_001024,HSDB 3542,12-o-tetradecanoylphorbol-13-acetate (tpa),PHORBOL-12-TETRADECANOYL-13-ACETATE,12-Tetradecanoylphorbol 13-monoacetate,DTXSID5023798,NSC-626496,Pentahydroxy-tigliadienone-monoacetate(c)monomyristate(b),BRD-K68552125-001-03-8,NSC 262244,Tetradecanoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, [1aR-(1aalpha,1bbeta,,5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-beta,1b-alpha,4,4a,7a-beta,7b,8,9,9a-decahydro-4a-alpha,7b-beta,9-alpha,9a-beta-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-beta-tetramethyl-, 9a-acetate 9-myristate,KBioGR_000364,Tetradecanoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-,PMA (tumor promoter),N2060,KBio2_005500,FS-4842,beta-Phorbol 12-myristate 13-acetate,13-O-Acetylphorbol 12-myristate,12-O-Tetradecanoyl phorbol acetate,Spectrum5_001855,UPCMLD-DP069:001,Phorbol 12-myristate 13-acetate,MolMap_000041,AC-33957,DivK1c_006897,1H-Cyclopropa[3,4]benz[1,2-e]azulene, tetradecanoic acid deriv.,[acetoxy-dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] tetradecanoate,12-o-Tetradekanoylphorbol-13-acetat,NCGC00161633-01,UNII-NI40JAQ945,BRN 2407201,HMS3403D05,(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(Acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl tetradecanoate,ZINC8214783,MFCD00036736,HB0502,NSC626496,Myristic acid, 9-ester with 1,1aalpha,1bbeta,4,4a,7aalpha,7b,8,9,9a-decahydro-4abeta,7balpha,9beta,9aalpha-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8alpha-tetramethyl-5H-cyclopropa(3,4)benz(1,2-e)azulen-5-one 9a-acetate, (+)-,phorbol12-myristate13-acetate,Phorbol 12-tetradecanoate 13-acetate,TPA (phorbol derivative),Phorbol 13 Acetate 12 Myristate,SPBio_001902,CBiol_002014,16561-29-8,Bio1_000789,11016-13-0,12-O-Tetradecanoylphorbol 13-acetate,AKOS024418767,Phorbol 12-myristate 13-acetate, synthetic, >=98.0% (TLC),IDI1_002107,SCHEMBL115567,KBio3_000708,4-.beta.-Phorbol 12-myristate 13-OAc,phorbol-12-myristate-13-acetate,Bio2_000352,12-o-tetradecanoyl-phorbol-13-acetate,W-201494,UPCMLD-DP069:002,Cocarcinogen C3,Phorbol-myristate acetate,Phorbol ester,4beta-Phorbol 12-myristate 13-acetate,Factor A1 (croton oil),KBioSS_000364,Phorbol 12-myristate 13-acetate (PMA),NSC262244,12-Tetradecanoylphorbol-13-acetate,Bio2_000832,PHORBOL 12-MYRISTATE 13-ACETATE DIESTER [MI],NI40JAQ945,tetradecanoyl-beta-phorbol acetate,GTPL2341,Tpa (phorbol ester),SPECTRUM330004, 12-O-tetradecanoylphorbol-13-acetate,BRD-K68552125-001-04-6,CHEBI:37537,[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate,Tetradisant-[[4-(1, 1-oxideomega.-[2-(dodecylthio)ethoxy]-,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S-cis)-, mixt. with denatured calf thymus DNAA, (2S-cis)-, compd. with sulfinylbis[methane] (2:1)2S-cis)-1:9),12-O-tetradecanoyl phorbol-13-acetate;Cocarcinogen A1; Cocarcinogen C3,Tetradecanoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9, 9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1aa,1bb,4ab,7aa,7ba, 8a,9b,9aa))-,12-O-Tetradecanoylphorbol-13-acetate,Factor A1,BCBcMAP01_000182,Myristic acid, 9-ester with 1,1aalpha,1bbeta,4,4a,7aalpha,7b,8,9,9a-decahydro-4abeta,7balpha,9beta,9aalpha-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8alpha-tetramethyl-5H-cyclopropa[3,4]benz[1,2-e]azulen-5,CS-6053,HY-18739,HMS1362D05,12-O-TETRADECANOYLPHORBOL-13-ACETATE [HSDB],Bio1_000300,12-O-Tetradekanoylphorbol-13-acetat [German],P1585,CCRIS 716,KBioGR_001298
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)
-1.19
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
-1.90
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
1.04
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.