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Tricetin

PubChem CID: 5281701

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Compound Synonyms Tricetin, 520-31-0, 5,7,3',4',5'-Pentahydroxyflavone, Hieracin, 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one, 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one, CHEBI:507499, 5627PY99ZO, 3',4',5,5',7-pentahydroxyflavone, 5,7,3,4,5-pentahydroxyflavone, DTXSID60199964, C10192, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, MYF, UNII-5627PY99ZO, Spectrum_001591, SpecPlus_000826, Spectrum2_000741, Spectrum3_001617, Spectrum4_001678, Spectrum5_000615, BSPBio_003253, KBioGR_002235, KBioSS_002071, DivK1c_006922, SCHEMBL158384, SPECTRUM1504115, SPBio_000722, CHEMBL247484, BDBM26656, KBio1_001866, KBio2_002071, KBio2_004639, KBio2_007207, KBio3_002473, DTXCID20122455, 2o65, ARSRJFRKVXALTF-UHFFFAOYSA-N, GLXC-10938, CCG-40135, LMPK12110847, MFCD00210581, MSK158906, AKOS024287743, DB08230, FT67044, SDCCGMLS-0066804.P001, NCGC00095682-01, NCGC00095682-02, NCGC00178184-01, BP-10199, MS-24353, DS-016931, HY-131592, CS-0137311, NS00015068, AR-683/41530196, SR-05000002560, SR-05000002560-1, BRD-K22585547-001-03-3, Q15303946, Z1980554244, 5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one, 5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one, 9CI, 2-(3,4,5-TRIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE, PENTAHYDROXYFLAVONE, TricetinHieracin, 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one, 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 127.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavones
Deep Smiles OcccO)ccc6)occc6=O)))cccO)ccc6)O))O
Heavy Atom Count 22.0
Classyfire Class Flavonoids
Description Constituent of the seed coat of lentil (Lens culinaris). Tricetin is found in many foods, some of which are ginkgo nuts, pulses, tea, and cereals and cereal products.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass Flavones
Isotope Atom Count 0.0
Molecular Complexity 465.0
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, P11309, Q9Y3R4, n.a., Q03164, P46063, P51570, Q99714, B2RXH2, P68871, P10636, P25779, P00352, Q9F4F7, P16050, P02791, P15428, P54132, P08684, O15296, P11473, Q9UBT6, O94782, Q9NUW8, Q9Y6L6, Q9NPD5, P27695, Q13332, Q15118
Iupac Name 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Prediction Hob 0.0
Class Flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT1338, NPT47, NPT1619, NPT149, NPT48, NPT2930, NPT51, NPT94, NPT792, NPT151, NPT58, NPT109, NPT2715, NPT1265
Xlogp 1.0
Superclass Phenylpropanoids and polyketides
Subclass Flavones
Gsk 4 400 Rule True
Molecular Formula C15H10O7
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key ARSRJFRKVXALTF-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -3.59
Rotatable Bond Count 1.0
State Solid
Logd 1.501
Synonyms 3',4',5,5',7-Pentahydroxyflavone, 5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one, 5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one, 9CI, 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one, 5,7,3,4,5-Pentahydroxyflavone, 5,7,3',4',5'-Pentahydroxyflavone, MYF, Tricetin, 5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one, 5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one, 9ci, tricetin
Substituent Name Hydroxyflavonoid, Flavone, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3'-hydroxyflavonoid, Chromone, 1-benzopyran, Benzopyran, Pyrogallol derivative, Benzenetriol, Resorcinol, 1,2-diphenol, Pyranone, Phenol, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Polyol, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Soluble
Functional Groups c=O, cO, coc
Compound Name Tricetin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 302.043
Formal Charge 0.0
Monoisotopic Mass 302.043
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 302.23
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 -2.923157418181818
Inchi InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H
Smiles C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Flavones
Np Classifier Superclass Flavonoids

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