Eudesm-3-en-7-ol
PubChem CID: 91747872
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| Compound Synonyms | Eudesm-3-en-7-ol, (4aR)-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,8,8a-hexahydronaphthalen-2-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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CCC=CC[C@@]C6CCO)CC6))CC)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 | 294.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4aR)-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,8,8a-hexahydronaphthalen-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=CCC2CCCCC2C1 |
| Inchi Key | QTYOCPHBJLCFIG-YFXXHVASSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | eudesm-3-en-7-ol |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CO |
| Compound Name | Eudesm-3-en-7-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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-11(2)15(16)9-8-14(4)7-5-6-12(3)13(14)10-15/h5-6,11-13,16H,7-10H2,1-4H3/t12?,13?,14-,15?/m0/s1 |
| Smiles | CC1C=CC[C@@]2(C1CC(CC2)(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 Cymbopogon Flexuosus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1007218