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Garbanzol

PubChem CID: 442410

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Compound Synonyms Garbanzol, 1226-22-8, 3,7,4'-Trihydroxyflavanone, CHEBI:27587, (2R-trans)-3,4',7-Trihydroxyflavanone, Flavanone, 3,4',7-trihydroxy-, T87V438N7C, 4H-1-Benzopyran-4-one, 2,3-dihydro-3,7-dihydroxy-2-(4-hydroxyphenyl)-, (2R,3R)-, CHEMBL254051, DTXSID40331820, (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, (2R,3R)-2,3-Dihydro-3,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2,3-dihydro-3,7-dihydroxy-2-(4-hydroxyphenyl)-, (2R-trans)-, (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one, (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one, AC1L9CRK, UNII-T87V438N7C, DTXCID90282914, HY-N3926, AKOS040761771, FS-8802, DA-73657, CS-0024465, C09751, Q5522008, (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 87.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Dihydroflavonols
Deep Smiles Occcccc6))[C@H]OcccO)ccc6C=O)[C@@H]%10O
Heavy Atom Count 20.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass Flavans
Isotope Atom Count 0.0
Molecular Complexity 363.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id n.a., P11511
Iupac Name (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Prediction Hob 1.0
Class Flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 1.6
Superclass Phenylpropanoids and polyketides
Subclass Flavans
Gsk 4 400 Rule True
Molecular Formula C15H12O5
Scaffold Graph Node Bond Level O=C1CC(c2ccccc2)Oc2ccccc21
Prediction Swissadme 0.0
Inchi Key VRTGGIJPIYOHGT-LSDHHAIUSA-N
Silicos It Class Soluble
Fcsp3 0.1333333333333333
Logs -2.77
Rotatable Bond Count 1.0
State Solid
Logd 0.691
Synonyms 3,7,4'-Trihydroxyflavanone, (2R,3R)-2,3-Dihydro-3,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, (2R,3R)-3,4',7-Trihydroxyflavanone, (2R,3R)-3,4’,7-trihydroxyflavanone, (2R-trans)-3,4',7-Trihydroxyflavanone, (2R-trans)-3,4’,7-trihydroxyflavanone, 3,7,4’-trihydroxyflavanone, Garbanzol, garbanzol
Esol Class Soluble
Functional Groups CO, cC(C)=O, cO, cOC
Compound Name Garbanzol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 272.068
Formal Charge 0.0
Monoisotopic Mass 272.068
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 272.25
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -2.6808872
Inchi InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1
Smiles C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(O2)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 Flavanonols
Np Classifier Superclass Flavonoids