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Robustaflavone

PubChem CID: 5281694

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Compound Synonyms Robustaflavone, 49620-13-5, 3',6''-Biapigenin, CHEBI:8881, 6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, DTXSID30197937, 6-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, 6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 6-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl), 6-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 6-(5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, SCHEMBL561807, DTXCID90120428, BORWSEZUWHQTOK-UHFFFAOYSA-N, HY-N5013, LMPK12040005, AKOS040747412, DA-77515, CS-0032074, Q27089374, 4H-1-Benzopyran-4-one, 6-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl-, 6-[5-(5,7-Dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
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(C3CCC4CC(C5CCCCC5)CC(C)C4C3)C2)CC2CCCCC12
Np Classifier Class Flavones
Deep Smiles Occcccc6))ccc=O)cco6)cccc6O))cccccc6O))))ccc=O)cco6)cccc6O)))O))))))))))))O
Heavy Atom Count 40.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCC(C3CCC4OC(C5CCCCC5)CC(O)C4C3)C2)OC2CCCCC12
Classyfire Subclass Biflavonoids and polyflavonoids
Isotope Atom Count 0.0
Molecular Complexity 1050.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q72547, P56817, P10098, P69560, P18031, P08246, P08253, P14780
Iupac Name 6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT178, NPT279, NPT568, NPT280
Xlogp 5.0
Gsk 4 400 Rule False
Molecular Formula C30H18O10
Scaffold Graph Node Bond Level O=c1cc(-c2cccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)c2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key BORWSEZUWHQTOK-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.0
Logs -4.004
Rotatable Bond Count 3.0
Logd 2.301
Synonyms robusta flavone, robustaflavone, robustaflavone (isomer of amentoflavanone)
Esol Class Poorly soluble
Functional Groups c=O, cO, coc
Compound Name Robustaflavone
Prediction Hob Swissadme 0.0
Exact Mass 538.09
Formal Charge 0.0
Monoisotopic Mass 538.09
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 538.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.7522768000000015
Inchi InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H
Smiles C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O)O
Nring 6.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

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