(1E,5Z,11Z)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid
PubChem CID: 101593160
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCCCCCCCCC1 |
| Np Classifier Class | Cembrane diterpenoids |
| Deep Smiles | CC=O)OC/C=C/C)CC/C=CCC/C=CCCC%14C=C)C)))))/C)))))/C=O)O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCCCCCCCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1E,5Z,11Z)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H32O4 |
| Scaffold Graph Node Bond Level | C1=CCCC=CCCCCC=CCC1 |
| Inchi Key | UEZWBWGIEOHSAA-RHFHHHDOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2-acetoxymalabaric acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C, C/C=C(C)C(=O)O, C=C(C)C, COC(C)=O |
| Compound Name | (1E,5Z,11Z)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H32O4/c1-15(2)20-13-12-16(3)8-6-10-19(22(24)25)11-7-9-17(4)14-21(20)26-18(5)23/h8,11,14,20-21H,1,6-7,9-10,12-13H2,2-5H3,(H,24,25)/b16-8-,17-14-,19-11+ |
| Smiles | C/C/1=C/CC/C(=C\CC/C(=C\C(C(CC1)C(=C)C)OC(=O)C)/C)/C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anisomeles Malabarica (Plant) Rel Props:Reference:ISBN:9788185042145