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(2S)-8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

PubChem CID: 91884783

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Compound Synonyms Tetrahydroamentoflavone, CHEMBL4287858, SCHEMBL23682734, HY-N1162, AKOS032962407, FS-9920, NCGC00488458-01, CS-0016452
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 174.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12
Np Classifier Class Flavanones
Deep Smiles Occcccc6))[C@@H]CC=O)ccO6)cccc6O)))O))cccccc6O))))[C@@H]CC=O)ccO6)cccc6O)))O
Heavy Atom Count 40.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12
Classyfire Subclass Biflavonoids and polyflavonoids
Isotope Atom Count 0.0
Molecular Complexity 935.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (2S)-8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 4.5
Gsk 4 400 Rule False
Molecular Formula C30H22O10
Scaffold Graph Node Bond Level O=C1CC(c2cccc(-c3cccc4c3OC(c3ccccc3)CC4=O)c2)Oc2ccccc21
Inchi Key ULTQJSQDLWNWTR-DQEYMECFSA-N
Silicos It Class Poorly soluble
Rotatable Bond Count 3.0
Synonyms tetrahydroamentoflavone
Esol Class Poorly soluble
Functional Groups cC(C)=O, cO, cOC
Compound Name (2S)-8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Exact Mass 542.121
Formal Charge 0.0
Monoisotopic Mass 542.121
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 542.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C30H22O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-10,24-25,31-36H,11-12H2/t24-,25-/m0/s1
Smiles C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)C3=C(C=CC(=C3)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)O)C6=CC=C(C=C6)O
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

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