Vicoa indica VI 2
PubChem CID: 5477684
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| Compound Synonyms | NSC346189, VICOA INDICA VI 2, NSC-346189 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CCCC3C(C)CCC32)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C/C=C/C=O)OCCO)CCCCC7C))C=O)C=C5C))))))OC=O)C5=C))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCC1C(O)CCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCCC1C(=O)C=CC12 |
| Inchi Key | AECULMKGNBGPKV-SOFGYWHQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | vicolide a |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, C=C1CCOC1=O, CC1=CC(=O)CC1, CO |
| Compound Name | Vicoa indica VI 2 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O6/c1-6-8(2)19(23)25-17-10(4)14-12(21)7-9(3)13(14)18-15(16(17)22)11(5)20(24)26-18/h6-7,10,13-18,22H,5H2,1-4H3/b8-6+ |
| Smiles | C/C=C(\C)/C(=O)OC1C(C2C(C3C(C1O)C(=C)C(=O)O3)C(=CC2=O)C)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 Pentanema Indicum (Plant) Rel Props:Reference:ISBN:9788185042114