This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Cajanin

PubChem CID: 5281706

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Cajanin, 32884-36-9, 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one, Cajinin, F3QGE5M9QS, 2',4',5-Trihydroxy-7-methoxyisoflavone, 3-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-7-METHOXY-4H-1-BENZOPYRAN-4-ONE, 5,2',4'-Trihydroxy-7-methoxyisoflavone, CHEBI:70036, Isoflavone, 2,',4',5-trihydroxy-7-methoxy-, DTXSID10954540, 4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-, 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-chromen-4-one, UNII-F3QGE5M9QS, CHEMBL469630, SCHEMBL4271897, ALFNTRJPGFNJQV-UHFFFAOYSA-N, DTXCID601382556, GLXC-17474, HBA88436, HY-N2983, LMPK12050326, AKOS032948853, FS-9758, DA-61998, Q27104983, 3-(2,4-Dihydroxy-phenyl)-5-hydroxy-7-methoxy-chromen-4-one, 3-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CCC1C1CCCCC1
Np Classifier Class Isoflavones
Deep Smiles COcccO)ccc6)occc6=O))cccccc6O)))O
Heavy Atom Count 22.0
Classyfire Class Isoflavonoids
Description Isolated from Cajanus cajan (pigeon pea), Canavalia ensiformis (jack bean). Cajanin is found in pigeon pea, coffee and coffee products, and pulses.
Scaffold Graph Node Level OC1C(C2CCCCC2)COC2CCCCC21
Classyfire Subclass O-methylated isoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 462.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P22309
Iupac Name 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
Prediction Hob 1.0
Class Isoflavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.6
Superclass Phenylpropanoids and polyketides
Subclass O-methylated isoflavonoids
Gsk 4 400 Rule True
Molecular Formula C16H12O6
Scaffold Graph Node Bond Level O=c1c(-c2ccccc2)coc2ccccc12
Prediction Swissadme 0.0
Inchi Key ALFNTRJPGFNJQV-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0625
Logs -3.465
Rotatable Bond Count 2.0
State Solid
Logd 2.688
Synonyms 2',4',5-Trihydroxy-7-methoxyisoflavone, Cajanin, Cajinin, cajanin
Esol Class Soluble
Functional Groups c=O, cO, cOC, coc
Compound Name Cajanin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 300.063
Formal Charge 0.0
Monoisotopic Mass 300.063
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 300.26
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.273331018181818
Inchi InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-11(16(15)20)10-3-2-8(17)4-12(10)18/h2-7,17-19H,1H3
Smiles COC1=CC(=C2C(=C1)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 7-O-methylisoflavones
Np Classifier Superclass Isoflavonoids