12-Hydroxy-chiloscyphone
PubChem CID: 10243131
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| Compound Synonyms | 12-Hydroxy-chiloscyphone, 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one, 12-hydroxychiloscyphone, 1-((1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl)-2-(hydroxymethyl)prop-2-en-1-one, CHEMBL458849, CHEBI:196150, LMPR0103260001 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NEUJHRQRRDXWQD-NJZAAPMLSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.398 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.217 |
| Compound Name | 12-Hydroxy-chiloscyphone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6069017999999997 |
| Inchi | InChI=1S/C15H22O2/c1-10(9-16)14(17)13-8-7-12-6-4-5-11(2)15(12,13)3/h6,11,13,16H,1,4-5,7-9H2,2-3H3/t11-,13+,15+/m0/s1 |
| Smiles | C[C@H]1CCC=C2[C@@]1([C@H](CC2)C(=O)C(=C)CO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Rivularis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Astilbe Rivularis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Chiloscyphus Rivularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Senecio Rivularis (Plant) Rel Props:Reference: