12-Hydroxy-beta-caryophyllene acetate
PubChem CID: 91749980
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| Compound Synonyms | VKTLOEXWZVKMMV-ZLLFSJMBSA-N, 12-Hydroxy-.beta.-caryophyllene acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCC2CCC12 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | CC=O)OCCC)C[C@H][C@H]4CC/C=CCCC9=C)))))/C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCCC2CCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,5Z,9R)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H26O2 |
| Scaffold Graph Node Bond Level | C=C1CCC=CCCC2CCC12 |
| Inchi Key | VKTLOEXWZVKMMV-ZLLFSJMBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 12-hydroxy- β -caryophyllene acetate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, C=C(C)C, COC(C)=O |
| Compound Name | 12-Hydroxy-beta-caryophyllene acetate |
| Exact Mass | 262.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H26O2/c1-12-6-5-7-13(2)15-10-17(4,11-19-14(3)18)16(15)9-8-12/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6-/t15-,16-,17?/m1/s1 |
| Smiles | C/C/1=C/CCC(=C)[C@H]2CC([C@@H]2CC1)(C)COC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Rhaponticum Repens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1670