Eremophila-1(10),7(11)-dien-2-alpha-ol
PubChem CID: 6428379
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| Compound Synonyms | Eremophila-1(10),7(11)-dien-2-.alpha.-ol, ZRRALBDIFLTORZ-DMJDIKPUSA-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 | CC1CCC2CCCC(C)C2C1 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | CC=CCCC[C@]C6)C)C=C)[C@@H]CC6))O))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCC(C)C2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,8aR)-8a-methyl-1-methylidene-7-propan-2-ylidene-3,4,4a,5,6,8-hexahydro-2H-naphthalen-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCC(=C)C2C1 |
| Inchi Key | ZRRALBDIFLTORZ-DMJDIKPUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | eremophila-1(10),7(11)-dien-2α-ol(isonootkatool-vetiselinenol) |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=C(C)C, CO |
| Compound Name | Eremophila-1(10),7(11)-dien-2-alpha-ol |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| 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/C15H24O/c1-10(2)12-5-6-13-7-8-14(16)11(3)15(13,4)9-12/h13-14,16H,3,5-9H2,1-2,4H3/t13?,14-,15+/m1/s1 |
| Smiles | CC(=C1CCC2CC[C@H](C(=C)[C@@]2(C1)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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699129