Phorbol 12-tiglate 13-decanoate
PubChem CID: 5281391
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| Compound Synonyms | Phorbol caprate, tiglate, Phorbol 12-tiglate 13-decanoate, phorbol 13-decanoate 12-tiglate, Phorbol monodecanoate mono(2-methylcrotonate), (E)-, NSC 262642, CHEBI:28366, 59086-92-9, 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-decanoate 9-(2-methylcrotonate), (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-(((2E)-2-methylbut-2-enoyl)oxy)-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa(3,4)benzo(1,2-e)azulen-9a-yl decanoate, (1R,2S,6R,10R,11R,13S,14R,15R)-1,6-Dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(((2E)-2-methylbut-2-enoyl)oxy)-5-oxotetracyclo(8.5.0.0,.0,)pentadeca-3,8-dien-13-yl decanoic acid, (1R,2S,6R,10R,11R,13S,14R,15R)-1,6-Dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-{[(2E)-2-methylbut-2-enoyl]oxy}-5-oxotetracyclo[8.5.0.0,.0,]pentadeca-3,8-dien-13-yl decanoic acid, SCHEMBL6343593, CHEMBL3586010, DTXSID101303725, 12-O-tigloyl-phorbol-13-decanoate, C09157, Q27103656, [dihydroxy-(hydroxymethyl)-tetramethyl-[(E)-2-methylbut-2-enoyl]oxy-oxo-[?]yl] decanoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CCCC1C3CC3CCC21 |
| Np Classifier Class | Tetracyclic diterpenoids, Tigliane diterpenoids |
| Deep Smiles | CCCCCCCCCC=O)O[C@@][C@H]OC=O)/C=C/C))/C))))[C@@H]C)[C@][C@H][C@@H]6C7C)C)))C=CCO))C[C@][C@H]7C=CC5=O))C))))O))))))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C1CCCC1C3CC3CCC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H52O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C1CC=CC1C3CC3CCC21 |
| Inchi Key | QWYNFKKVBDGBLL-KFWZAFQTSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | phorbol-12-tiglate-13-decanoate |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)OC, CC(C)=CC, CC1=CCCC1=O, CO |
| Compound Name | Phorbol 12-tiglate 13-decanoate |
| Exact Mass | 600.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.366 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 600.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1 |
| Smiles | CCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)/C(=C/C)/C)C)O)C=C(C4=O)C)O)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Reference:ISBN:9788185042084