This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Procyanidin A2

PubChem CID: 124025

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms Procyanidin A2, Proanthocyanidin A2, 41743-41-3, Proanthocyanidin A-2, Procyanidol A2, UQN6668Q4R, Procyanidin dimer A2, CHEBI:28472, Epicatechin-(2beta->7,4beta->8)-epicatechin, CHEMBL286933, (2r,3r,8s,14r,15r)-2,8-bis(3,4-dihydroxyphenyl)-3,4-dihydro-2h,14h-8,14-methanochromeno[7,8-d][1,3]benzodioxocine-3,5,11,13,15-pentol, LITCHIDERM LS-9704 COMPONENT, (1R,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol, (+)-Proanthocyanidin A2, Dimeric catechin, (+)-Epicatechin-(4.beta.-8,2.beta.-O-7)-epicatechin, bis(3,4-dihydroxyphenyl)[?]pentol, 8,14-METHANO-2H,14H-1-BENZOPYRANO(7,8-D)(1,3)BENZODIOXOCIN-3,5,11,13,15-PENTOL, 2,8-BIS(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-, (2R,3R,8S,14R,15R)-, 8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3R,8S,14R,15R)-, Procyanidoepicatechin, Procyanidin A2 (Standard), UNII-UQN6668Q4R, SCHEMBL981582, HY-N2343R, DTXSID00904175, Procyanidin A2, analytical standard, BDBM50478905, EC-(4b,8)(2b,7)-EC, AKOS037514797, FP75067, 2,14-Bis(3,4-dihydroxyphenyl)-3,4-dihydro-8,14-methano-2H,8H,14H-1-benzopyrano(8,7-c)(1,5)benzodioxocin-3,5,9,11,15-pentol, AC-35008, DA-77078, Epicatechin-(2b->7,4b->8)-epicatechin, MS-30365, Q7247550, (+)-EPICATECHIN-(4beta-8,2beta-O-7)-EPICATECHIN, Epicatechin-(4.beta.-->8,2.beta.-->O-->7)epicatechin, (1R,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0(2),(1)(1).0(3),?.0(1)?,(2)?]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol, (2R,3R,8S,14R,15R)-2,8-Bis(3,4-dihydroxyphenyl)-3,4-dihydro-2H,14H-8,14-methanobenzo[7,8][1,3]dioxocino[4,5-h]chromene-3,5,11,13,15-pentaol, 8,14-Methano-2H,14H-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3R,8S,14R,15R)-, 8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-3,4-dihydro-, [2R-(2.alpha,3.alpha.,8.beta.,14.beta.,15R*)]-, 8,14-Methano-2H,8H,14H-1-benzopyrano(8,7-c)(1,5)benzodioxocin-3,5,9,11,15-pentol, 2,14-bis(3,4-dihydroxyphenyl)-3,4-dihydro-, Proanthocyanidin A2\, Procyanidol A2\, Procyanidoepicatechin\, Epicatechin-(2beta->7\,4beta->8)-epicatechin
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 210.0
Hydrogen Bond Donor Count 9.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(C2CCC3CCC4CC5(C6CCCCC6)CC6CCCCC6C(C5)C4C3C2)CC1
Np Classifier Class Proanthocyanins
Deep Smiles OcccO)ccc6)O[C@@][C@@H][C@H]6ccO6)cccc6O[C@@H][C@@H]C6)O))cccccc6)O))O)))))))))O))))))O))cccccc6)O))O
Heavy Atom Count 42.0
Classyfire Class Flavonoids
Scaffold Graph Node Level C1CCC(C2CCC3CCC4OC5(C6CCCCC6)CC(C6CCCCC6O5)C4C3O2)CC1
Classyfire Subclass Biflavonoids and polyflavonoids
Isotope Atom Count 0.0
Molecular Complexity 986.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id Q72547, Q9YQ12, n.a., P80025
Iupac Name (1R,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
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 C30H24O12
Scaffold Graph Node Bond Level c1ccc(C2CCc3ccc4c(c3O2)C2CC(c3ccccc3)(Oc3ccccc32)O4)cc1
Prediction Swissadme 0.0
Inchi Key NSEWTSAADLNHNH-LSBOWGMISA-N
Silicos It Class Moderately soluble
Fcsp3 0.2
Logs -4.018
Rotatable Bond Count 2.0
State Solid
Logd 1.438
Synonyms Epicatechin-(2beta->7,4beta->8)-epicatechin, Epicatechin-(2b->7,4b->8)-epicatechin, Epicatechin-(2β->7,4β->8)-epicatechin, (+)-Proanthocyanidin a2, EC-(4b,8)(2b,7)-ec, Proanthocyanidin a-2, Procyanidin a2, Procyanidin dimer a2, Procyanidoepicatechin, Procyanidol a2, proanthocyanidin a-2, proanthocyanidin a₂, procyanidin a2
Esol Class Moderately soluble
Functional Groups CO, cO, cOC, cO[C@@](c)(C)Oc
Compound Name Procyanidin A2
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 576.127
Formal Charge 0.0
Monoisotopic Mass 576.127
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 576.5
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 -5.210919142857145
Inchi InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1
Smiles C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O
Nring 7.0
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

Back to Browse   Back to Home