Lupinisoflavone A
PubChem CID: 5319901
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| Compound Synonyms | Lupinisoflavone A, 93373-45-6, CHEMBL332078, 6-(2,4-dihydroxyphenyl)-4-hydroxy-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one, (+)-Lupinisoflavone A, CHEBI:175503, DTXSID201314808, BDBM50473405, LMPK12050278, 6-(2,4-dihydroxyphenyl)-4-hydroxy-2-prop-1-en-2-yl-2,3-dihydrouro[3,2-g]chromen-5-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 |
| Np Classifier Class | Isoflavanones, Isoflavones |
| Deep Smiles | CC=C)COccC5)cO)ccc6)occc6=O))cccccc6O)))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Cajanus cajan (pigeon pea). Lupinisoflavone A is found in pigeon pea, pulses, and white lupine. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(2,4-dihydroxyphenyl)-4-hydroxy-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H16O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)CCO3 |
| Inchi Key | DOGAHANJPKBCGB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | Lupinisoflavone A, lupinisoflavone a |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Lupinisoflavone A |
| Kingdom | Organic compounds |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| 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/C20H16O6/c1-9(2)15-6-12-16(26-15)7-17-18(19(12)23)20(24)13(8-25-17)11-4-3-10(21)5-14(11)22/h3-5,7-8,15,21-23H,1,6H2,2H3 |
| Smiles | CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=C(C=C(C=C4)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 6-prenylated isoflavanones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cajanus Cajan (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Source_db:fooddb_chem_all