Triptobenzene A
PubChem CID: 15762008
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| Compound Synonyms | Triptobenzene A, CHEBI:132349, 170557-25-2, 14,19-dihydroxyabieta-8,11,13-trien-3-one, (1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one, DTXSID601317109 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZJRHFCKOBGRSH-NSISKUIASA-N |
| Fcsp3 | 0.65 |
| Logs | -3.482 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.83 |
| Compound Name | Triptobenzene A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5089776782608695 |
| Inchi | InChI=1S/C20H28O3/c1-12(2)13-5-7-15-14(18(13)23)6-8-16-19(15,3)10-9-17(22)20(16,4)11-21/h5,7,12,16,21,23H,6,8-11H2,1-4H3/t16-,19-,20-/m1/s1 |
| Smiles | CC(C)C1=C(C2=C(C=C1)[C@]3(CCC(=O)[C@]([C@@H]3CC2)(C)CO)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients