trans-Dauc-8-en-4beta-ol
PubChem CID: 6429138
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| Compound Synonyms | trans-Dauc-8-en-4.beta.-ol, HTJLBKLQZZOCAC-JVIGXAJISA-N |
|---|---|
| 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 | C1CCC2CCCC2CC1 |
| Np Classifier Class | Daucane sesquiterpenoids |
| Deep Smiles | CC=CC[C@]CCC7))[C@@]O)CC5))CC)C))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol |
| 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 | C1=CCC2CCCC2CC1 |
| Inchi Key | HTJLBKLQZZOCAC-JVIGXAJISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | trans-dauc-8-en-4-β-ol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | trans-Dauc-8-en-4beta-ol |
| 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 |
| Inchi | InChI=1S/C15H26O/c1-11(2)15(16)10-9-14(4)8-7-12(3)5-6-13(14)15/h7,11,13,16H,5-6,8-10H2,1-4H3/t13?,14-,15-/m1/s1 |
| Smiles | CC1=CC[C@@]2(CC[C@](C2CC1)(C(C)C)O)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 Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<268::aid-ffj823>3.0.co;2-z