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.

(2R,4S,5R)-2-[[(3S,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

PubChem CID: 44256887

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

ℹ️ Click here to know more about the properties
Compound Synonyms Delphinidin 3-(6-rhamnosylglucosuide), LMPK12010282
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 260.0
Hydrogen Bond Donor Count 11.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1
Np Classifier Class Anthocyanidins
Deep Smiles OcccO)ccc6)[o+]ccc6)O[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H]CC6O))O))O)))))))cccO)ccc6)O))O
Heavy Atom Count 43.0
Classyfire Class Flavonoids
Scaffold Graph Node Level C1CCC(C2OC3CCCCC3CC2OC2CCCC(COC3CCCCO3)O2)CC1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 902.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (2R,4S,5R)-2-[[(3S,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Gsk 4 400 Rule False
Molecular Formula C27H31O16+
Scaffold Graph Node Bond Level c1ccc(-c2[o+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1
Prediction Swissadme 0.0
Inchi Key PLKUTZNSKRWCCA-MCNIPVOGSA-O
Silicos It Class Soluble
Fcsp3 0.4444444444444444
Logs -2.324
Rotatable Bond Count 6.0
Logd 0.019
Synonyms delphinidin 3-rutinoside
Esol Class Very soluble
Functional Groups CO, CO[C@@H](C)OC, cO, cO[C@@H](C)OC, c[o+]c
Compound Name (2R,4S,5R)-2-[[(3S,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 611.161
Formal Charge 1.0
Monoisotopic Mass 611.161
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 611.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -1.1105286372093055
Inchi InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8?,17?,18-,20+,21-,22?,23?,24?,26+,27+/m0/s1
Smiles CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O)O)O
Nring 5.0
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_IN to/from Abies Alba (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Avicennia Alba (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Basella Alba (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Brassica Alba (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Bryonia Alba (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Caltha Alba (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Canella Alba (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Cepa Alba (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Chiococca Alba (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Cryptocarya Alba (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Datura Alba (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Eclipta Alba (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Eria Alba (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Eucalyptus Alba (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Euonymus Japonicus (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Humulus Japonicus (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Ipomea Alba (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Ipomoea Alba (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Isodon Japonicus (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Lawsonia Alba (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Leonurus Japonicus (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Ligustrum Japonicus (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Lippia Alba (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Liriope Muscari (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Liriope Spicata (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Lotus Japonicus (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Mallotus Japonicus (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Melilotus Alba (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Michelia Alba (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Morus Australis (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Morus Bombycis (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Morus Cathayana (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Morus Indica (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Morus Macroma (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Morus Macroura (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Morus Mongolica (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Morus Nigra (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Morus Rubra (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Morus Serrata (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Morus Yunnanensis (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Muscari Botryoides (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Muscari Paradoxum (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Nymphaea Alba (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Ophiopogon Chekiangensis (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Ophiopogon Intermedius (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 48. Outgoing r'ship FOUND_IN to/from Ophiopogon Planiscapus (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Orostachys Japonicus (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Panax Japonicus (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Panax Pseudo (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Plumeria Alba (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Populus Alba (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Potentilla Alba (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Ranunculus Japonicus (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Rosa Alba (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Rumex Japonicus (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Salix Alba (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Sida Alba (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Sinapis Alba (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Solanum Melongena (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20527988
  • 63. Outgoing r'ship FOUND_IN to/from Sonneratia Alba (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Styrax Japonicus (Plant) Rel Props:Reference:
Back to Browse   Back to Home