Ginsenoyne A linoleate
PubChem CID: 131753066
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| Compound Synonyms | Ginsenoyne A linoleate, CHEBI:171689, 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Deep Smiles | CCCCC/C=C/C/C=C/CCCCCCCC=O)OCC#CC#CCCOC3CCCCCC=C)))))))))))))))C=C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Fatty acyls |
| Description | Isolated from ginseng. Ginsenoyne A linoleate is found in tea. |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 837.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate |
| Class | Lineolic acids and derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Lineolic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H52O3 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | BFPKTKVUPNVZLI-XUPYMNJSSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 25.0 |
| Synonyms | Ginsenoyne A linoleate, Ginsenoyne a linoleic acid, 8-[3-(Hept-6-en-1-yl)oxiran-2-yl]oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoic acid, ginsenoyne a linoleate |
| Substituent Name | Octadecanoid, Fatty acid ester, Fatty acyl, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Oxirane, Dialkyl ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic heteromonocyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, C=CC, CC#CC#CC, CC1OC1C, COC(C)=O |
| Compound Name | Ginsenoyne A linoleate |
| Kingdom | Organic compounds |
| Exact Mass | 520.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 520.799 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H52O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-27-31-35(36)37-32(6-3)28-24-23-26-30-34-33(38-34)29-25-21-10-8-5-2/h5-6,12-13,15-16,32-34H,2-4,7-11,14,17-22,25,27,29-31H2,1H3/b13-12+,16-15+ |
| Smiles | CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(C=C)C#CC#CCC1C(O1)CCCCCC=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Lineolic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference:ISBN:9788185042145