Salvia-4(14),5-dien-1beta-ol
PubChem CID: 91747179
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| Compound Synonyms | MKZJFJDDLDDOPO-HFUMIRBISA-N, Salvia-4(14),5-dien-1.beta.-ol |
|---|---|
| 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 | CC1CCCC2CCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids, Germacrane sesquiterpenoids |
| Deep Smiles | C=CCC[C@H]CC=C7)[C@@H]CC5))CC)C)))))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCCC2CCCC2C1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,4R)-7-methylidene-1-propan-2-yl-2,3,3a,4,5,6-hexahydro-1H-azulen-4-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | C=C1C=C2CCCC2CCC1 |
| Inchi Key | MKZJFJDDLDDOPO-HFUMIRBISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | salvia-4(14),5-dien-1beta-ol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C=C(C)C, CO |
| Compound Name | Salvia-4(14),5-dien-1beta-ol |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| 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 |
| Inchi | InChI=1S/C14H22O/c1-9(2)11-5-6-12-13(11)8-10(3)4-7-14(12)15/h8-9,11-12,14-15H,3-7H2,1-2H3/t11-,12?,14+/m0/s1 |
| Smiles | CC(C)[C@@H]1CCC2C1=CC(=C)CC[C@H]2O |
| 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 Solidago Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1271 - 2. Outgoing r'ship
FOUND_INto/from Solidago Virgaurea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1271