12-O-(Z,E)-2,4-Octadienoyl-4-desoxyphorbol
PubChem CID: 6443198
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| Compound Synonyms | 12-O-(Z,E)-2,4-Octadienoyl-4-desoxyphorbol, 70028-77-2, CHEMBL517931, 2,4-Octadienoic acid, 1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b,9a-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,4aalpha,7aalpha,7balpha,8alpha,9beta(2Z,4E),9aalpha))- |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,6R,10S,11R,13S,14R,15R)-1,13-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E)-octa-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C28H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RNSOPTPHJBVSTN-RWIQPIBWSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.499 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.911 |
| Compound Name | 12-O-(Z,E)-2,4-Octadienoyl-4-desoxyphorbol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.141657200000003 |
| Inchi | InChI=1S/C28H38O6/c1-6-7-8-9-10-11-22(30)34-25-17(3)27(32)20-12-16(2)23(31)19(20)13-18(15-29)14-21(27)24-26(4,5)28(24,25)33/h8-12,14,17,19-21,24-25,29,32-33H,6-7,13,15H2,1-5H3/b9-8+,11-10-/t17-,19-,20-,21+,24-,25-,27+,28-/m1/s1 |
| Smiles | CCC/C=C/C=C\C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)O)CO)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Tirucalli (Plant) Rel Props:Source_db:cmaup_ingredients