(1R,4R,4aR,6S,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
PubChem CID: 100949538
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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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | C[C@H]CC[C@@H][C@H]C6)[C@H]CC[C@@]6C)O))))CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,4aR,6S,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H28O |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Inchi Key | RYSZDRWMTKGBFI-NJVJYBDUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | alpha-muurolol, alpha-muurolol* |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | (1R,4R,4aR,6S,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol |
| Exact Mass | 224.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 224.38 |
| 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 |
| Inchi | InChI=1S/C15H28O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h10-14,16H,5-9H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H](C1)[C@H](CC[C@@]2(C)O)C(C)C |
| 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 Alangium Salviifolium (Plant) Rel Props:Reference:https://doi.org/10.5650/jos.ess14059 - 2. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Morina Longifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 8. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9770972795006 - 9. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:ISBN:9770972795006