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Fisetin

PubChem CID: 5281614

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Compound Synonyms Fisetin, 528-48-3, 5-Desoxyquercetin, 2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one, 3,3',4',7-Tetrahydroxyflavone, Fustel, Viset, Fisetholz, Superfustel, Cotinin, Fietin, Fustet, 3,7,3',4'-Tetrahydroxyflavone, Junger fustik, C.I. Natural Brown 1, Ventin sumach, Young fustic, Zante fustic, Superfustel K, Ungarisches gelbholz, Young fustic crystals, Bois bleu de Honqrie, C.I. 75620, BOIS bleude honqrie, 2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-, Fisidenolon 1521, 7,3',4'-Trihydroxyflavonol, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one, CCRIS 9034, NSC 407010, NSC 656275, EINECS 208-434-4, Fisetin (Standard), NSC-407010, NSC-656275, BRN 0292829, OO2ABO9578, CHEBI:42567, FLAVONE, 3,3',4',7-TETRAHYDROXY-, FISETIN [MI], MFCD00006829, NSC407010, FISETIN [WHO-DD], CHEMBL31574, DTXSID4022317, 5-18-05-00291 (Beilstein Handbook Reference), TNP00284, Fisetin hydrate, NSC656275, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chromen-4-one, 345909-34-4, 5-Deoxyquercetin, 5-Desoxy-quercetin, FSE, MFCD04220857, SR-05000002249, UNII-OO2ABO9578, Fisetine, Natural Brown 1, Fisetin (Fustel), 3,3',4',7-Tetrahydroxy-flavone, Fisetin, 15, Spectrum_001196, 1xo2, SpecPlus_000460, FISETIN [INCI], Spectrum2_001160, Spectrum3_001536, Spectrum4_001070, Spectrum5_001797, NCIMech_000006, SCHEMBL39454, 3,3'4'7-tetOH-Flavone, 3,4',7-Tetrahydroxyflavone, BSPBio_002952, KBioGR_001400, KBioSS_001676, MLS006011782, BIDD:ER0141, DivK1c_006556, SPECTRUM1502247, SPBio_001119, 7,3',4'-Flavon-3-ol, BDBM7457, DTXCID902317, GTPL5182, HY-N0182R, KBio1_001500, KBio2_001676, KBio2_004244, KBio2_006812, KBio3_002452, Flavone,3',4',7-tetrahydroxy-, HMS3604H03, HMS3655L22, HY-N0182, TNP00004, 3,3',4',7-Tetra-hydroxy-flavone, BBL027612, CCG-35267, LMPK12111566, s2298, STL146392, AKOS000277885, CS-7840, DB07795, FF29463, SDCCGMLS-0066657.P001, NCGC00017344-01, NCGC00017344-02, NCGC00017344-03, NCGC00017344-04, NCGC00017344-05, NCGC00017344-06, NCGC00017344-14, NCGC00095663-01, NCGC00095663-02, NCGC00178374-01, AC-34567, AS-15520, NCI60_003865, SMR001835029, SY050263, CS-0694983, NS00018308, SW219914-1, T0121, C10041, S00056, 3,3',4',7-Tetrahydroxyflavone, 5-Deoxyquercetin, Q418384, SR-05000002249-2, SR-05000002249-3, BRD-K31836715-001-05-0, BRD-K31836715-001-06-8, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chromone, dihydrate, 4H-1-Benzopyran-4-one,4-dihydroxyphenyl)-3,7-dihydroxy-, 2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one #, 3,7-Dihydroxy-2-(3,4-dihydroxyphenyl)-4H-1-benzopyran-4-one, Fisetin, 2-(3,4-DIHYDROXYPHENYL)-3,7-DIHYDROXY-4H-CHROMEN-4-ONE, Fisetin, 5-Deoxyquercetin, 3,3?,4?,7-Tetra??hydroxy??flavone, Natural Brown 1, 208-434-4, InChI=1/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 107.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavonols
Deep Smiles Occcccc6)occc6=O))O))cccccc6)O))O
Heavy Atom Count 21.0
Classyfire Class Flavonoids
Description 3,7,3',4'-tetrahydroxyflavone, also known as 5-desoxyquercetin or fisetinidin, is a member of the class of compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, 3,7,3',4'-tetrahydroxyflavone is considered to be a flavonoid lipid molecule. 3,7,3',4'-tetrahydroxyflavone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3,7,3',4'-tetrahydroxyflavone is a bitter tasting compound found in soy bean, which makes 3,7,3',4'-tetrahydroxyflavone a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass Flavones
Isotope Atom Count 0.0
Molecular Complexity 459.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., Q7ZJM1, P0AES4, Q02880, Q04760, Q15078, O95067, Q00534, P49841, P11309, Q965D7, Q965D5, Q965D6, P24941, P18054, P16050, O15296, P06239, P47989, P04745, P11388, P06276, P22303, P25779, Q03164, P02545, P46063, Q99714, B2RXH2, P68871, P27695, P55210, P10636, P00352, Q9F4F7, P97697, P28482, O97447, Q92793, P15428, P29466, P04637, P08684, P11712, Q9UBT6, P22309, Q9HAW8, P35503, P22310, P19224, Q9HAW9, O60656, P54855, O42275, P81908, P43405, P07265, Q9NUW8, P19784, Q9NPD5, Q9Y6L6, P11511, P07824, Q15118, P68400, Q8NEV1, P09217, P00374, P0DTD1, P99999
Iupac Name 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT1566, NPT1571, NPT1371, NPT1119, NPT792, NPT967, NPT439, NPT204, NPT483, NPT47, NPT149, NPT48, NPT2930, NPT49, NPT1226, NPT51, NPT94, NPT282, NPT1834, NPT151, NPT277, NPT539, NPT109, NPT212, NPT1449, NPT1598
Xlogp 2.0
Gsk 4 400 Rule True
Molecular Formula C15H10O6
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key XHEFDIBZLJXQHF-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -4.7
Rotatable Bond Count 1.0
Logd 2.85
Synonyms 2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one, 9CI, 3,3',4',7-Tetrahydroxyflavone, 3',4',7-Trihydroxyflavonol, 5-Desoxyquercetin, 7,3',4'-Trihydroxyflavonol, Fisetin, fisetin
Esol Class Soluble
Functional Groups c=O, cO, coc
Compound Name Fisetin
Prediction Hob Swissadme 0.0
Exact Mass 286.048
Formal Charge 0.0
Monoisotopic Mass 286.048
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 286.24
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.9881913238095237
Inchi InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
Smiles C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Flavonoids