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Procyanidin B4

PubChem CID: 147299

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Compound Synonyms Procyanidin B4, 29106-51-2, Procyanidol B4, (-)-procyanidin B4, Procyanidin B4, (-)-, Catechin-(4alpha->8)-epicatechin, UNII-2OP8987K2X, CHEBI:27589, 2OP8987K2X, (2R,2'R,3S,3'R,4S)-2,2'-Bis(3,4-dihydroxyphenyl)-[4,8'-bichroman]-3,3',5,5',7,7'-hexaol, (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol, DTXSID50183357, CATECHIN-(4.ALPHA.->8)-EPICATECHIN, (+)-CATECHIN-(4.ALPHA.->8)-(-)-EPICATECHIN, (2R,2'R,3S,3'R,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol, (4,8'-BI-2H-1-BENZOPYRAN)-3,3',5,5',7,7'-HEXOL, 2,2'-BIS(3,4-DIHYDROXYPHENYL)-3,3',4,4'-TETRAHYDRO-, (2R,2'R,3S,3'R,4S)-, (2R,2'R,3S,3'R,4S)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro[4,8'-bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol, (+)-Catechin-(4??8)-(-)-epicatechin, Catechin-(4??8)-epicatechin, Procyanidol B4, , SCHEMBL718738, Catechin-(4a->8)-epicatechin, CHEMBL447373, DTXCID60105848, XFZJEEAOWLFHDH-VUGKQVTMSA-N, Catechin-(4I+-->8)-epicatechin, LMPK12030004, ZB1882, Catechin-(4.alpha.-->8)epicatechin, AKOS027326530, (4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3'4,4'-tetrahydro-, (2R-(2alpha,3beta,4alpha(2'R*,3'R*)))-, DA-77081, MS-30397, XP181118, HY-107208, CS-0027644, NS00094718, Q7247555, (+)-CATECHIN-(4ALPHA->8)-(-)-EPICATECHIN, (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]chromane-3,5,7-triol, (4,8'-BI-2H-1-BENZOPYRAN)-3,3',5,5',7,7'-HEXOL, 2,2'-BIS(3,4-DIHYDROXYPHENYL)-3,3'4,4'-TETRAHYDRO-, (2R-(2.ALPHA.,3.BETA.,4.ALPHA.(2'R*,3'R*)))-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 221.0
Hydrogen Bond Donor Count 10.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5CCCCC54)C3C2)CC1
Np Classifier Class Proanthocyanins
Deep Smiles OcccO)ccc6)O[C@@H][C@H][C@@H]6ccO)cccc6O[C@@H][C@@H]C6)O))cccccc6)O))O)))))))))O))))))O))cccccc6)O))O
Heavy Atom Count 42.0
Classyfire Class Flavonoids
Description Isolated from leaves of Assam tea (Camellia sinensis assamica). Prodelphinidin B4 is found in tea, blackcurrant, and broad bean.
Scaffold Graph Node Level C1CCC(C2CC(C3CCCC4CCC(C5CCCCC5)OC43)C3CCCCC3O2)CC1
Classyfire Subclass Biflavonoids and polyflavonoids
Isotope Atom Count 0.0
Molecular Complexity 925.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id n.a.
Iupac Name (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Prediction Hob 0.0
Class Flavonoids
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.4
Superclass Phenylpropanoids and polyketides
Subclass Biflavonoids and polyflavonoids
Gsk 4 400 Rule False
Molecular Formula C30H26O12
Scaffold Graph Node Bond Level c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1
Prediction Swissadme 0.0
Inchi Key XFZJEEAOWLFHDH-VUGKQVTMSA-N
Silicos It Class Soluble
Fcsp3 0.2
Logs -4.35
Rotatable Bond Count 3.0
Logd 1.667
Synonyms Gallocatechin-(4alpha->8)-epigallocatechin, Gallocatechin(4a->8)epigallocatechin, Prodelphinidin B4, C-(4a,8)-EC, Catechin-(4alpha->8)-epicatechin, Catechin(4a->8)epicatechin, Procyanidin B4, Procyanidin dimer B4, Catechin-(4a->8)-epicatechin, Catechin-(4α->8)-epicatechin, Procyanidin b4, procyanidin b-4, procyanidin b4, procyanidin dimer b4
Esol Class Moderately soluble
Functional Groups CO, cO, cOC
Compound Name Procyanidin B4
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 578.142
Formal Charge 0.0
Monoisotopic Mass 578.142
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 578.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 False
Esol -5.144818342857144
Inchi InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1
Smiles C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
Nring 6.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Biflavonoids and polyflavonoids
Np Classifier Superclass Flavonoids

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