Procyanidin
PubChem CID: 107876
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Procyanidin, Proanthocyanidins, 20347-71-1, 4852-22-6, 2-(3,4-Dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl)oxy)chroman-3,4,5,7-tetraol, 2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol, 2H-1-Benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl]oxy]-3,4-dihydro-, Procyanidins, 2H-1-Benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl)oxy)-3,4-dihydro-, BRN 1675863, 2-(3,4-DIHYDROXYPHENYL)-2-{[2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-YL]OXY}-3,4-DIHYDRO-1-BENZOPYRAN-3,4,5,7-TETROL, MFCD01662851, 2-(3,4-Dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl)oxy)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol, 3,3',4,4',5,7-Flavanhexol, 2-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromanyl)oxy)-, Procyanidin, Technical grade, SCHEMBL15091123, DTXSID90858698, CHEBI:166895, BCP25503, HY-N0794, s5105, AKOS025402316, AC-8032, CCG-270176, CCG-270178, FP73771, 1ST40287, 2-(3,4-dihydroxyphenyl)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl]oxy-chromane-3,4,5,7-tetrol, DA-57050, CS-0009805, NS00001688, EN300-7388961, 2-(3,4-dihydroxyphenyl)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-chromen-3-yl]oxy}-3,4,5,7-chromanetetrol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 230.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3CC2CC2(C3CCCCC3)CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Flavan-3-ols, Proanthocyanins |
| Deep Smiles | OcccO)ccc6)OCCC6)OCOcccO)ccc6CC%10O))O)))O)))))))cccccc6)O))O))))))))cccccc6)O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Description | Procyanidin, also known as epicatechin-4alpha,8-epicatechin, is a member of the class of compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Procyanidin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Procyanidin can be found in cloves, ginkgo nuts, and soursop, which makes procyanidin a potential biomarker for the consumption of these food products. Procyanidins are members of the proanthocyanidin (or condensed tannins) class of flavonoids. They are oligomeric compounds, formed from catechin and epicatechin molecules. They yield cyanidin when depolymerized under oxidative conditions . |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2(C3CCCCC3)CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 957.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H26O13 |
| Scaffold Graph Node Bond Level | c1ccc(C2Oc3ccccc3CC2OC2(c3ccccc3)CCc3ccccc3O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGVVOUNEGQIPMS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -3.897 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.929 |
| Synonyms | Procyanidins, procyanadin, procyanidin, procyanidins |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO, cOC, cOC(c)(C)OC |
| Compound Name | Procyanidin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 594.5 |
| 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 | -4.903578255813956 |
| Inchi | InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2 |
| Smiles | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)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 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Areca Catechu (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bruguiera Parviflora (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16390204 - 5. Outgoing r'ship
FOUND_INto/from Cassia Fistula (Plant) Rel Props:Reference:ISBN:9788172363178 - 6. Outgoing r'ship
FOUND_INto/from Ceriops Decandra (Plant) Rel Props:Reference:ISBN:9788185042145 - 7. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Croton Persimilis (Plant) Rel Props:Reference:ISBN:9788172360818 - 11. Outgoing r'ship
FOUND_INto/from Elaeagnus Rhamnoides (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19445317 - 12. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10823708 - 13. Outgoing r'ship
FOUND_INto/from Erythroxylum Coca (Plant) Rel Props:Reference:ISBN:9788172362300 - 14. Outgoing r'ship
FOUND_INto/from Fagopyrum Acutatum (Plant) Rel Props:Reference:ISBN:9788185042145 - 15. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18325550 - 16. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 17. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Reference:ISBN:9788172362300 - 19. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11446175 - 20. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Reference:ISBN:9788172360818 - 21. Outgoing r'ship
FOUND_INto/from Krameria Lappacea (Plant) Rel Props:Reference:ISBN:9780387706375 - 22. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20054484 - 23. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/14697767 - 24. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Reference:ISBN:9788172360818 - 25. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 26. Outgoing r'ship
FOUND_INto/from Prosopis Chilensis (Plant) Rel Props:Reference:ISBN:9788185042114 - 27. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17077545 - 28. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Reference:ISBN:9788185042084 - 29. Outgoing r'ship
FOUND_INto/from Salix Alba (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12591272 - 30. Outgoing r'ship
FOUND_INto/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Sterculia Foetida (Plant) Rel Props:Reference:ISBN:9780387706375 - 32. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 33. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16000233 - 34. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12097654 - 35. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15116939 - 36. Outgoing r'ship
FOUND_INto/from Vitis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all