Agamanone
PubChem CID: 42608105
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| Compound Synonyms | Agamanone, SCHEMBL4218782, CHEBI:175614, LMPK12140636, 5,7-Dihydroxy-3',6-dimethoxy-4',5'-methylenedioxyflavanone, 5,7-dihydroxy-6-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COccO)cccc6O))C=O)CCO6)cccOC))ccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from the famine food Agave americana. Agamanone is found in green vegetables. |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCOC3C2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-6-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O8 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccc3c(c2)OCO3)Oc2ccccc21 |
| Inchi Key | OPMVFPLFBRWXER-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 5,7-Dihydroxy-3',6-dimethoxy-4',5'-methylenedioxyflavanone, Agamanone, agamanone |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, cC(C)=O, cO, cOC |
| Compound Name | Agamanone |
| Kingdom | Organic compounds |
| Exact Mass | 360.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 360.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H16O8/c1-22-13-3-8(4-14-18(13)25-7-24-14)11-5-9(19)15-12(26-11)6-10(20)17(23-2)16(15)21/h3-4,6,11,20-21H,5,7H2,1-2H3 |
| Smiles | COC1=CC(=CC2=C1OCO2)C3CC(=O)C4=C(O3)C=C(C(=C4O)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 6-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Agave Americana (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145