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Centaurein

PubChem CID: 5489090

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Compound Synonyms Centaurein, 35595-03-0, UNII-Y985P9U3S7, Y985P9U3S7, CENTAUREIN [MI], CENTAUREIN, (-)-, DTXSID20189063, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-, 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-3,6-DIMETHOXY-4H-1-BENZOPYRAN-4-ONE, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, CHEMBL484037, DTXCID50111554, Q27294400, 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, 7-(BETA-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-3,6-DIMETHOXY-4H-1-BENZOPYRAN-4-ONE, NCGC00385512-01!5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 194.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12
Np Classifier Class Flavonols
Deep Smiles OC[C@H]O[C@@H]Occcoccccccc6)O))OC))))))cc=O)c6cc%10OC)))O))))OC)))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 37.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 835.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P15121, Q9Y6L6, Q9NPD5
Iupac Name 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 1.0
Gsk 4 400 Rule False
Molecular Formula C24H26O13
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12
Prediction Swissadme 0.0
Inchi Key GGMCFLXPZMBJMV-NPVWYNPDSA-N
Silicos It Class Soluble
Fcsp3 0.375
Logs -3.993
Rotatable Bond Count 7.0
Logd 0.805
Synonyms centaurein
Esol Class Soluble
Functional Groups CO, c=O, cO, cOC, cO[C@@H](C)OC, coc
Compound Name Centaurein
Prediction Hob Swissadme 0.0
Exact Mass 522.137
Formal Charge 0.0
Monoisotopic Mass 522.137
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 522.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -3.1955458000000005
Inchi InChI=1S/C24H26O13/c1-32-11-5-4-9(6-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24-/m1/s1
Smiles COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)OC)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids