(1S,2R,5S,6S,7R,8S,9S)-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-5,7,8-triol
PubChem CID: 6325578
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC23CCC(CCC2C1)C3 |
| Np Classifier Class | Agarofuran sesquiterpenoids |
| Deep Smiles | OC[C@@][C@@H]O)CC[C@H][C@@]6C[C@@H][C@@H][C@@H]%10O))O))CO5)C)C)))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23CC(CCC2C1)CO3 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,5S,6S,7R,8S,9S)-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-5,7,8-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O5 |
| Scaffold Graph Node Bond Level | C1CCC23CC(CCC2C1)CO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJQYICKGOFSICL-AUBQNCGKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -2.332 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.715 |
| Synonyms | malkanguniol |
| Esol Class | Very soluble |
| Functional Groups | CO, COC |
| Compound Name | (1S,2R,5S,6S,7R,8S,9S)-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-5,7,8-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6439815999999994 |
| Inchi | InChI=1S/C15H26O5/c1-8-4-5-10(17)14(7-16)12(19)11(18)9-6-15(8,14)20-13(9,2)3/h8-12,16-19H,4-7H2,1-3H3/t8-,9+,10+,11+,12+,14+,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13C[C@@H]([C@@H]([C@@H]2O)O)C(O3)(C)C)CO)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 Celastrus Paniculatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all