Axillarenic acid
PubChem CID: 52921865
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| Compound Synonyms | Axillarenic acid, 11,13-dihydroxy-9E-tetracosenoic acid, 24:1(9E)(11OH,13OH), Axillaric acid, SCHEMBL5365148, CHEBI:187234, LMFA01050418, (E)-11,13-dihydroxytetracos-9-enoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydroxy fatty acids |
| Deep Smiles | CCCCCCCCCCCCCC/C=C/CCCCCCCC=O)O)))))))))))O)))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-11,13-dihydroxytetracos-9-enoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H46O4 |
| Inchi Key | AKVZFALHMAASOY-KNTRCKAVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 21.0 |
| Synonyms | axillarenic acid, axillarenic acid(11,13-dihydroxy-tetracos-trans-9-enoic acid) |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CC(=O)O, CO |
| Compound Name | Axillarenic acid |
| Exact Mass | 398.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 398.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H46O4/c1-2-3-4-5-6-7-9-12-15-18-22(25)21-23(26)19-16-13-10-8-11-14-17-20-24(27)28/h16,19,22-23,25-26H,2-15,17-18,20-21H2,1H3,(H,27,28)/b19-16+ |
| Smiles | CCCCCCCCCCCC(CC(/C=C/CCCCCCCC(=O)O)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Baliospermum Solanifolium (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360818