Plectranthol B
PubChem CID: 70697883
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| Compound Synonyms | Plectranthol B, ((1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-6-(3-methylbut-2-enoyloxy)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl 3,4-dihydroxybenzoate, [(1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-6-(3-methylbut-2-enoyloxy)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 3,4-dihydroxybenzoate, CHEBI:66764, Q27135392, 12-O-(3-methyl-2-butenoyl)-19-O-(3,4-dihydroxybenzoyl)-11-hydroxyabieta-8,11,13-triene, 372965-74-7 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-6-(3-methylbut-2-enoyloxy)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 3,4-dihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C32H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIRPXSKEFCGQDR-FXZLDBAYSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.512 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.347 |
| Compound Name | Plectranthol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 536.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.925915307692308 |
| Inchi | InChI=1S/C32H40O7/c1-18(2)14-26(35)39-29-22(19(3)4)15-20-9-11-25-31(5,12-7-13-32(25,6)27(20)28(29)36)17-38-30(37)21-8-10-23(33)24(34)16-21/h8,10,14-16,19,25,33-34,36H,7,9,11-13,17H2,1-6H3/t25-,31+,32-/m0/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@]3(C)COC(=O)C4=CC(=C(C=C4)O)O)C)O)OC(=O)C=C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Nummularius (Plant) Rel Props:Source_db:cmaup_ingredients