trans-beta-Sesquiphellandrol
PubChem CID: 91748291
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| Compound Synonyms | trans-.beta.-sesquiphellandrol, UNSGLJWOHGSVLW-JQXSQYPDSA-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 | CC1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC[C@H]C=CC=C)[C@@H]C6)O))))))CCC=CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,5S)-5-(6-methylhept-5-en-2-yl)-2-methylidenecyclohex-3-en-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1C=CCCC1 |
| Inchi Key | UNSGLJWOHGSVLW-JQXSQYPDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | trans-β-sesquiphellandrol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C=CC, CC=C(C)C, CO |
| Compound Name | trans-beta-Sesquiphellandrol |
| 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/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-9,12,14-16H,4-5,7,10H2,1-3H3/t12?,14-,15+/m0/s1 |
| Smiles | CC(CCC=C(C)C)[C@@H]1C[C@H](C(=C)C=C1)O |
| 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 Polyalthia Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3215 - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699850