(1R,2R,5R,8S,9R)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane-1,9-diol
PubChem CID: 102059900
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CCC3C(C1)C2 |
| Np Classifier Class | Caryolane sesquiterpenoids |
| Deep Smiles | O[C@@H]CC[C@]C[C@]6C)CC[C@@H][C@H]7CC4C)C)))))))))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC2CCC3CCC3C(C1)C2 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,5R,8S,9R)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane-1,9-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC3CCC3C(C1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFJOMLIUSIKKRA-MYYUVRNCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.044 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.935 |
| Synonyms | senecrassidiol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | (1R,2R,5R,8S,9R)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane-1,9-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0882001999999997 |
| Inchi | InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12-,14+,15-/m1/s1 |
| Smiles | C[C@]12CC[C@@H]3[C@@H](CC3(C)C)[C@](C1)(CC[C@H]2O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all