Procyanidin B6
PubChem CID: 474540
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| Compound Synonyms | Procyanidin B6, 12798-58-2, Procyanidol B6, Procyanidin dimer B6, catechin-(4alpha->6)-catechin, CHEBI:75619, Catechin(4a->6)catechin, SZ77QV8UB3, (2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol, C-(4,6)-C, (2r,2'r,3s,3's,4r)-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,2R,3S,3S,4R)-2,2-Bis(3,4-dihydroxyphenyl)-3,3,4,4-tetrahydro(4,6-bi-2H-1-benzopyran)-3,3,5,5,7,7-hexol, (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,2R,3S,3S,4R)-, UNII-SZ77QV8UB3, CHEMBL502984, SCHEMBL13999378, DTXSID001028815, Catechin-(4.alpha.-->6)catechin, HY-N12984, (+)-Catechin-(4alpha-6)-(+)-catechin, CS-1099836, (+)-CATECHIN-(4.ALPHA.-6)-(+)-CATECHIN, Q7247558, (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-6-yl]chromane-3,5,7-triol, (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.BETA.,4.ALPHA.(2R*,3S*)))-, (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-(2alpha,3beta,4alpha(2R*,3S*)))- |
|---|---|
| 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,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-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-ZBRHZRBFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -4.065 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.342 |
| Synonyms | procyanidin b6 |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Procyanidin B6 |
| 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+/m0/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 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Adunca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Adiantum Lunulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alangium Premnifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Alstonia Spathulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angelica Tarokoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Annona Cornifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Artemisia Assoana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Astragalus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Bragantia Wallichii (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Calostephane Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Caragana Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Cotyledon Secunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Delphinium Andersoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Diphasia Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Dumortiera Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Epimedium Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Erysimum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Eucalyptus Melliodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Frullania Tamarisci (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Galenia Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Globba Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Gnetum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Gnidia Lamprantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Goniothalamus Malayanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Hedysarum Connatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Helipterum Roseum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Heterotheca Inuloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Hypericum Laricifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Ilex Amara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Ipomoea Digitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Knightia Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Leonurus Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Lepidium Draba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Lepisorus Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Lysimachia Mauritiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Maba Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Marrubium Anisodon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Micromeria Pineolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Naucleopsis Ternstroemiiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Pastinaca Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Peltostigma Guatemalense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Phoebe Pittieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Picea Abies (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 48. Outgoing r'ship
FOUND_INto/from Premna Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Quercus Sessiliflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Rumex Maritimus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Salacia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Salvia Syriaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Saussurea Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Scutellaria Amoena (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Solanum Acaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Solanum Laxum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Swertia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Swertia Franchetiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Vaccinium Oxycoccos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Viguiera Incana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Vismia Jefensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Wikstroemia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 65. Outgoing r'ship
FOUND_INto/from Zanthoxylum Tetraspermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all