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Procyanidin B5

PubChem CID: 124017

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Compound Synonyms Procyanidin B5, 12798-57-1, Procyanidol B5, Proanthocyanidin B5, PROCYANIDINB5, UNII-W51N19H6K6, BRN 3586526, Procyanidin dimer B5, CHEBI:75621, W51N19H6K6, (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,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, Epicatechin(4b->6)epicatechin, (4,6'-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-alpha,4-beta(2'R*,3'R*)))-, EC-(4b,6)-EC, DTXSID00155761, 5-19-03-00736 (Beilstein Handbook Reference), epicatechin-(4beta->6)-epicatechin, (2R,2'R,3R,3'R,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3',5,5',7,7'-hexol, (2R,2'R,3R,3'R,4S)-2,2'-bis(3,4-Dihydroxyphenyl)-[4,6'-bichromane]-3,3',5,5',7,7'-hexaol, CHEMBL506487, DTXCID9078252, SCHEMBL13610158, HY-N7935, Proanthocyanidin B5, Procyanidol B5, AKOS040762696, Epicatechin-(4.beta.-->6)epicatechin, CS-0138836, C17640, (-)-EPICATECHIN-(4beta-6)-(-)-EPICATECHIN, Q7247557, PROCYANIDIN B5 (CONSTITUENT OF MARITIME PINE), (-)-EPICATECHIN-(4.BETA.-6)-(-)-EPICATECHIN, PROCYANIDIN B5 (CONSTITUENT OF MARITIME PINE) [DSC], (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-6-yl]chromane-3,5,7-triol
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(C2CCC3CC(C4CC(C5CCCCC5)CC5CCCCC54)CCC3C2)CC1
Np Classifier Class Proanthocyanins
Deep Smiles OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O))C[C@H][C@H]O6)cccccc6)O))O))))))O)))))))))O))cccccc6)O))O
Heavy Atom Count 42.0
Classyfire Class Flavonoids
Scaffold Graph Node Level C1CCC(C2CCC3CC(C4CC(C5CCCCC5)OC5CCCCC54)CCC3O2)CC1
Classyfire Subclass Biflavonoids and polyflavonoids
Isotope Atom Count 0.0
Molecular Complexity 925.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id n.a.
Iupac Name (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,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
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.4
Gsk 4 400 Rule False
Molecular Formula C30H26O12
Scaffold Graph Node Bond Level c1ccc(C2CCc3cc(C4CC(c5ccccc5)Oc5ccccc54)ccc3O2)cc1
Prediction Swissadme 0.0
Inchi Key GMISZFQPFDAPGI-CVJZBMGUSA-N
Silicos It Class Soluble
Fcsp3 0.2
Logs -4.352
Rotatable Bond Count 3.0
Logd 1.305
Synonyms proanthocyanidin b5, procyanidin b5
Esol Class Moderately soluble
Functional Groups CO, cO, cOC
Compound Name Procyanidin B5
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
Lipinski Rule Of 5 False
Esol -5.144818342857144
Inchi InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1
Smiles C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)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
Np Classifier Superclass Flavonoids