3beta-Hydroxyatractylon
PubChem CID: 71448961
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| Compound Synonyms | 3beta-Hydroxyatractylon, CHEBI:144385, (4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-ol, (4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-6-ol, (4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,5,6,7,8,8a,9-octahydronaphtho(2,3-b)furan-6-ol, (4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo(f)(1)benzofuran-6-ol, C17884 |
|---|---|
| Topological Polar Surface Area | 33.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNLZDVOBUHDCLO-KCQAQPDRSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.67 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.48 |
| Compound Name | 3beta-Hydroxyatractylon |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0667496588235297 |
| Inchi | InChI=1S/C15H20O2/c1-9-8-17-14-7-15(3)5-4-13(16)10(2)12(15)6-11(9)14/h8,12-13,16H,2,4-7H2,1,3H3/t12-,13-,15+/m0/s1 |
| Smiles | CC1=COC2=C1C[C@H]3C(=C)[C@H](CC[C@@]3(C2)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients