Kievitone
PubChem CID: 119269
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| Compound Synonyms | Kievitone, 40105-60-0, 96V5H76C4P, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, 4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-, Vignatin, UNII-96V5H76C4P, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one, Phaseolus substance II, Flavanone + 4O, 1Prenyl, SCHEMBL571650, KIEVITONE, (+/-)-, CHEBI:16832, DTXSID60960555, LMPK12050479, 3-(2,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, DA-54633, HY-123351, CS-0082546, C01590, Q27102101, 3-(2,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI, 3-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one, 4H-1-BENZOPYRAN-4-ONE, 3-(2,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-5,7-DIHYDROXY-8-(3-METHYL-2-BUTEN-1-YL)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | CC=CCccO)cccc6OCCC6=O))cccccc6O)))O))))))))))O)))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Dolichos biflorus (papadi), Lablab niger (hyacinth bean), Phaseolus aureus (mung bean), Phaseolus calcaratus (rice bean), Phaseolus lunatus (butter bean), Phaseolus vulgaris (kidney bean) and Vigna unguiculata (all Leguminosae, Papilionoideae). Kievitone is found in many foods, some of which are yellow wax bean, green bean, scarlet bean, and cowpea. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OCC1c1ccccc1 |
| Inchi Key | MERHMOCEIBOOMA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-(2,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI, Kievitone, Phaseolus substance II, Vignatin, 3-(2,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci, kievitone |
| Substituent Name | 8-prenylated isoflavanone, Hydroxyisoflavonoid, Isoflavanol, Chromone, 1-benzopyran, Benzopyran, Chromane, Aryl alkyl ketone, Aryl ketone, Resorcinol, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Vinylogous acid, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | Kievitone |
| Kingdom | Organic compounds |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| 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/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(CO2)C3=C(C=C(C=C3)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 8-prenylated isoflavanones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Gangeticum (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Lablab Niger (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lablab Purpureus (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Reference:ISBN:9788172363178 - 8. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Vigna Umbellata (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Vigna Unguiculata (Plant) Rel Props:Source_db:fooddb_chem_all