(-)-Kanshone A
PubChem CID: 15694585
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| Compound Synonyms | (-)-Kanshone A, CHEBI:196008, LMPR0103280001, (4R,4aR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,4aR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LVUPOAWDACSHHD-DGFSRKRXSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.361 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.455 |
| Compound Name | (-)-Kanshone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0034009999999998 |
| Inchi | InChI=1S/C15H24O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h7,10,13,17H,5-6,8-9H2,1-4H3/t10-,13+,15+/m1/s1 |
| Smiles | C[C@@H]1CCC=C2[C@]1([C@@H](CCC2=O)C(C)(C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients