Phorbol 12,13-Dibutyrate
PubChem CID: 37783
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| Compound Synonyms | Phorbol 12,13-dibutyrate, 37558-16-0, PDBU, Phorbol dibutyrate, Phorbol 12,13-dibutanoate, Phorbol-12,13-dibutyrate, NSC 622507, CHEBI:17598, PHORBOL12,13-DIBUTYRATE, 67MX82CL58, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate, 61557-88-8, DTXSID50958628, MFCD00036783, NSC-622507, [(1S,2S,6R,10S,11R,13S,14R,15R)-13-butanoyloxy-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] butanoate, Butanoic acid, 1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9ah-cyclopropa(3,4)benz(1,2-e)azulene-9,9a-diyl ester, (1aR-(1a-alpha,1b-beta,4a-beta,7a-alpha,7b-alpha,8-alpha,9-beta,9a-alpha))-, Butanoic acid, 1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulene-9,9a-diyl ester, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-, Butanoic acid, diester with 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-cyclopropya(3,4)benz(1,2-e)azulen-5-one, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-, Butanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulene-9,9a-diyl ester, Butanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulene-9,9a-diyl ester, Butanoic acid, (1aR,1bS,4aR,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulene-9,9a-diyl ester, Phorbol dibutyrate, PDBu, SR-05000002331, CHEMBL27768, Phorbol 12,13 Dibutyrate, 12,13-Dibutyrate, Phorbol, 4Alpha-Phorbol 12,13-Dibutyrate, UNII-67MX82CL58, NSC622507, [butanoyloxy-dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] butanoate, 9AH-CYCLOPROPA(3,4)BENZ(1,2-E)AZULENE, BUTANOIC ACID DERIV., 9AH-CYCLOPROPA[3,4]BENZ[1,2-E]AZULENE, BUTANOIC ACID DERIV., PKC Activator II, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa(3,4)benzo(1,2-e)azulene-9,9a-diyl dibutanoate, Phorbol-12, SCHEMBL162855, PHORBOL-12,13-BUTYRATE, DTXCID501386529, [3H]-Phorbol 12,13-Dibutyrate, MBA55816, Phorbol 12,13-Dibutyrate >99%, 12,13-DI-O-BUTYRYLPHORBOL, HSCI1_000181, 4-.beta.-Phorbol 12,13-dibutyrate, AKOS024458006, CCG-208247, 4BETA-PHORBOL 12,13-DIBUTYRATE, NCGC00163607-01, DA-76825, HY-18985, MS-29372, CS-0014826, C03634, G12092, PHORBOL, 12,13-DI-N-BUTYRIC ACID ESTER, Phorbol 12,13-dibutyrate, >=98% (TLC), powder, Q7187368, SR-05000002331-2, SR-05000002331-3, BRD-K81365681-001-01-8, 636-433-2 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-butanoyloxy-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] butanoate |
| Prediction Hob | 0.0 |
| Target Id | NPT182, NPT881, NPT760, NPT880, NPT761, NPT3124, NPT887 |
| Xlogp | 2.0 |
| Molecular Formula | C28H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQJRUJTZSGYBEZ-YVQNUNKESA-N |
| Fcsp3 | 0.75 |
| Logs | -4.532 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.913 |
| Compound Name | Phorbol 12,13-Dibutyrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6094440000000017 |
| Inchi | InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 |
| Smiles | CCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCC)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients