Valerianol
PubChem CID: 9859337
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| Compound Synonyms | Valerianol, Kusenol, Kusunol, CHEBI:143779, (+)-Valerianol, 20489-45-6, 2-[(2R,8R,8aS)-8,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl]propan-2-ol, 2-[(2R,8R,8As)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol, 2-((2R,8R,8aS)-8,8a-Dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propan-2-ol, 2-((2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propan-2-ol, SCHEMBL2844420, DTXSID601317373, 2-Naphthalenemethanol, 1,2,3,4,6,7,8,8a-octahydro-.alpha.,.alpha.,8,8a-tetramethyl-, (2R,8R,8aS)-, 2-Naphthalenemethanol, 1,2,3,4,6,7,8,8a-octahydro-alpha,alpha,8,8a-tetramethyl-, (2R,8R,8aS)- |
|---|---|
| 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 | Eremophilane sesquiterpenoids, Germacrane sesquiterpenoids, Valerane sesquiterpenoids |
| Deep Smiles | C[C@@H]CCC=C[C@@]6C)C[C@@H]CC6))CO)C)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 | 303.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2CCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MQWIFDHBNGIVPO-KYOSRNDESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.266 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.85 |
| Synonyms | valerianol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Valerianol |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3829063999999995 |
| Inchi | InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3/t11-,13-,15+/m1/s1 |
| Smiles | C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(C)(C)O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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