(1R,3aR,7R,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol
PubChem CID: 101286216
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC2CCCC12 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC[C@@H]CCC=C)[C@H][C@@H]C7)[C@]C)O)CC5)))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCC2CCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3aR,7R,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C=C1CCCCC2CCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PFCPFINCEOMQFY-LXTVHRRPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.821 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.065 |
| Synonyms | nardol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | (1R,3aR,7R,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4081063999999994 |
| Inchi | InChI=1S/C15H26O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13+,14-,15-/m1/s1 |
| Smiles | CC(C)[C@@H]1CCC(=C)[C@@H]2CC[C@@]([C@@H]2C1)(C)O |
| Nring | 2.0 |
| 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 Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536