(R)-2,7(14),9-Bisabolatrien-11-ol
PubChem CID: 101417476
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (R)-2,7(14),9-Bisabolatrien-11-ol, Helianthol A, CHEBI:195971, (3E)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-3,6-dien-2-ol, [R-(E)]-2-Methyl-6-(4-methyl-3-cyclohexen-1-yl)-4,6-heptadien-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 | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CCCCC6))C=C)C/C=C/CO)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of essential oil of Helianthus tuberosus (Jerusalem artichoke). (R)-2,7(14),9-Bisabolatrien-11-ol is found in jerusalem artichoke and root vegetables. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-3,6-dien-2-ol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | UMHJVDDWUSONQN-VZUCSPMQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | [R-(E)]-2-Methyl-6-(4-methyl-3-cyclohexen-1-yl)-4,6-heptadien-2-ol, Helianthol A, O-benzoylecgonine, Pseudocgonine benzoate (ester), Helianthol a, O-Benzoylecgonine, [R-(e)]-2-Methyl-6-(4-methyl-3-cyclohexen-1-yl)-4,6-heptadien-2-ol, helianthol a |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, C=C(C)C, CC=C(C)C, CO |
| Compound Name | (R)-2,7(14),9-Bisabolatrien-11-ol |
| Kingdom | Organic compounds |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-12-7-9-14(10-8-12)13(2)6-5-11-15(3,4)16/h5,7,11,14,16H,2,6,8-10H2,1,3-4H3/b11-5+ |
| Smiles | CC1=CCC(CC1)C(=C)C/C=C/C(C)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Tuberosus (Plant) Rel Props:Source_db:fooddb_chem_all