12-Deoxyphorbol-13-(3E,5E-decadienoate)
PubChem CID: 6474968
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 12-Deoxyphorbol-13-(3E,5E-decadienoate), (1aR,1bS,4aR,7aS,7bR,8R,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]azulen-9a-yl (3E,5E)-deca-3,5-dienoate, Phorbol Deriv., CHEBI:65747, Q27134229, [dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] (3E,5E)-deca-3,5-dienoate, [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (3E,5E)-deca-3,5-dienoate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | AZEXNJIEBDRVJS-OSHOESKRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 36.0 |
| Compound Name | 12-Deoxyphorbol-13-(3E,5E-decadienoate) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.298 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 498.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (3E,5E)-deca-3,5-dienoate |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 0.0 |
| Esol | -4.7568920000000015 |
| Inchi | InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-24(32)36-29-16-20(3)30(35)22(25(29)27(29,4)5)15-21(18-31)17-28(34)23(30)14-19(2)26(28)33/h9-12,14-15,20,22-23,25,31,34-35H,6-8,13,16-18H2,1-5H3/b10-9+,12-11+/t20-,22+,23-,25-,28-,29+,30-/m1/s1 |
| Smiles | CCCC/C=C/C=C/CC(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C |
| Xlogp | 3.8 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C30H42O6 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients