Caryophylladienol
PubChem CID: 91747928
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| Compound Synonyms | Caryophylladienol, ASLIKDGYUZGYOV-UHFFFAOYSA-N, Q67879797 |
|---|---|
| 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 | CC1CCCC(C)C2CCC2CC1 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | C=CCCCCC=C)CCC9)O))))CC4C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC(C)C2CCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-4-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCCC(=C)C2CCC2CC1 |
| Inchi Key | ASLIKDGYUZGYOV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | caryophylladienol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Caryophylladienol |
| 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/c1-10-5-6-14-13(9-15(14,3)4)11(2)8-12(16)7-10/h12-14,16H,1-2,5-9H2,3-4H3 |
| Smiles | CC1(CC2C1CCC(=C)CC(CC2=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 Acanthospermum Hispidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9700511 - 2. Outgoing r'ship
FOUND_INto/from Hyptis Pectinata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1441 - 3. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1441 - 4. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643545 - 5. Outgoing r'ship
FOUND_INto/from Santolina Chamaecyparissus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070109 - 6. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933