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Butin

PubChem CID: 92775

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Compound Synonyms Butin, (-)-Butin, 492-14-8, 7,3',4'-Trihydroxyflavanone, (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one, CHEBI:27725, S23T8BI9DD, UNII-S23T8BI9DD, DTXSID60197708, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, (S)-, FLAVANONE, 3',4',7-TRIHYDROXY-, (S)-7,3',4'-TRIHYDROXYFLAVANONE, (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-one, (2S)-2-(3,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-7-HYDROXY-4H-1-BENZOPYRAN-4-ONE, 4H-1-BENZOPYRAN-4-ONE, 2-(3,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-7-HYDROXY-, (2S)-, SCHEMBL68554, CHEMBL451168, DTXCID80120199, HY-N6020, BDBM50009647, LMPK12140075, AKOS026674267, FB69735, DA-51481, MS-23850, CS-0032187, C09614, E80807, Q5002528
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 Flavanones
Deep Smiles Occcccc6)O[C@@H]CC6=O)))cccccc6)O))O
Heavy Atom Count 20.0
Classyfire Class Flavonoids
Description Butin, also known as (-)-butin or 7,3',4'-trihydroxyflavanone, is a member of the class of compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. Thus, butin is considered to be a flavonoid lipid molecule. Butin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Butin can be found in mango, which makes butin a potential biomarker for the consumption of this food product. Butin may refer to: Butin is the mountain located in Pendro Butin (molecule), a flavanone Aleksandr Butin (born 1985), Russian professional football player Origny-le-Butin, a commune in the Orne department in northwestern France Butin, a village in Gătaia town, Timiş County, Romania .
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass Flavans
Isotope Atom Count 0.0
Molecular Complexity 371.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P47199, P11511
Iupac Name (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT441
Xlogp 1.8
Gsk 4 400 Rule True
Molecular Formula C15H12O5
Scaffold Graph Node Bond Level O=C1CC(c2ccccc2)Oc2ccccc21
Prediction Swissadme 0.0
Inchi Key MJBPUQUGJNAPAZ-AWEZNQCLSA-N
Silicos It Class Soluble
Fcsp3 0.1333333333333333
Logs -3.914
Rotatable Bond Count 1.0
Logd 2.289
Synonyms 7,3',4'-Trihydroxyflavanone, 7,3',4'-trihydroxyflavanone, butin
Esol Class Soluble
Functional Groups cC(C)=O, cO, cOC
Compound Name Butin
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 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.1281872
Inchi InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1
Smiles C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)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

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