1-Deoxycapsidiol
PubChem CID: 14486926
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| Compound Synonyms | 1-Deoxycapsidiol, (+)-1-deoxycapsidiol, epiaristolochen-3alpha-ol, 3alpha-hydroxy-5-epiaristolochene, 3alpha-hydroxyepiaristolochene, 3alpha,4betaH-eremophila-9,11-diene-3-ol, CHEBI:72638, (1S,2R,7R,8aR)-1,8a-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol, (1S,2R,7R,8aR)-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-ol, Epiaristolochen-3a-ol, Epiaristolochen-3I+--ol, 3a-Hydroxy-5-epiaristolochene, 3a,4BetaH-eremophila-9,11-diene-3-ol, Q27140037, 89946-18-9 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,7R,8aR)-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 1.0 |
| Inchi Key | TWGYXCCDWSORFO-QHSBEEBCSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.362 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.05 |
| Compound Name | 1-Deoxycapsidiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5972071999999997 |
| Inchi | InChI=1S/C15H24O/c1-10(2)12-5-6-13-7-8-14(16)11(3)15(13,4)9-12/h6,11-12,14,16H,1,5,7-9H2,2-4H3/t11-,12-,14-,15-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](CCC2=CC[C@H](C[C@]12C)C(=C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients