Phorbol myristate acetate
PubChem CID: 4792
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| Compound Synonyms | Phorbol myristate acetate, Phorbol acetate, myristate, [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, PMA, 12-o-Tetradekanoylphorbol-13-acetat, NSC626496, Pentahydroxy-tigliadienone-monoacetate(c)monomyristate(b), 1H-Cyclopropa[3,4]benz[1,2-e]azulene, tetradecanoic acid deriv., [acetoxy-dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] tetradecanoate, CHEBI:93813, DTXSID20860183, PHEDXBVPIONUQT-UHFFFAOYSA-N, Phorbol 12-myristate-13-acetate, LSM-4341, 9a-(Acetyloxy)-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 myristate, LS-15381, 4.beta.-Phorbol-12-myristate-13-acetate, BRD-A15079084-001-01-1, Q27165536, 9a-(Acetyloxy)-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, 9a-(Acetyloxy)-4a.alpha.,7b.beta.-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a.beta.,1b.alpha.,4,4a,5,7a.beta.,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl myristate, (9.alpha.,9a.beta.)- #, 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, 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, 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-(1a.alpha.,1b.beta.,4a.beta.,7a.alpha.,7b.alpha.,8.alpha.,9.beta.,9a.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q05655, Q4U2R8, Q9TSY7, O35956, P47974 |
| Iupac Name | [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 |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 6.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Molecular Formula | C36H56O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHEDXBVPIONUQT-UHFFFAOYSA-N |
| Fcsp3 | 0.8055555555555556 |
| Logs | -0.576 |
| Rotatable Bond Count | 17.0 |
| Logd | -1.893 |
| Synonyms | 13-(Acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0,.0,]pentadeca-3,8-dien-14-yl tetradecanoic acid, Phorbol acetic acid, myristic acid, 12 Myristoyl 13 acetylphorbol, 12 O Tetradecanoyl phorbol 13 acetate, 12-Myristoyl-13-acetylphorbol, 12-O-Tetradecanoyl phorbol 13-acetate, 13-Acetate, 12-O-tetradecanoyl phorbol, Acetate, phorbol myristate, Acetate, tetradecanoylphorbol, Myristate acetate, phorbol, Phorbol 13-acetate, 12-O-tetradecanoyl, Phorbol myristate acetate, Tetradecanoylphorbol acetate, Tetradecanoylphorbol acetate, 4a alpha isomer, Tetradecanoylphorbol acetate, 4a alpha-isomer |
| Compound Name | Phorbol myristate acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.398 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 616.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -6.668883200000002 |
| 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 |
| Smiles | CCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Phorbol esters |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients