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.

Pelargonin

PubChem CID: 441772

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

ℹ️ Click here to know more about the properties
Compound Synonyms Pelargonin, Pelargonidin 3,5-di-beta-D-glucoside, Pelargonidin 3,5-O-diglucoside, Pelargonidin 3,5-di-beta-D-glucopyranoside, Monardin, Pelargonin?, Salvinin?, 3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium, C08725, CHEBI:7951, DTXSID00938359, 58751-31-8, Q21099638
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 240.0
Hydrogen Bond Donor Count 10.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1
Np Classifier Class Anthocyanidins
Deep Smiles OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 42.0
Classyfire Class Flavonoids
Scaffold Graph Node Level C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 859.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Class Flavonoids
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Superclass Phenylpropanoids and polyketides
Subclass Flavonoid glycosides
Gsk 4 400 Rule False
Molecular Formula C27H31O15+
Scaffold Graph Node Bond Level c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1
Prediction Swissadme 0.0
Inchi Key SLCKJKWFULXZBD-ZOTFFYTFSA-O
Silicos It Class Soluble
Fcsp3 0.4444444444444444
Logs -2.943
Rotatable Bond Count 7.0
State Solid
Logd -0.156
Synonyms Pelargonidin 3,5-di-beta-D-glucopyranoside, Pelargonidin 3,5-di-beta-D-glucoside, Pelargonidin 3,5-di-O-beta-D-glucoside, Pelargonidin 3,5-di-O-beta-glucoside, Pelargonidin 3,5-diglucoside, Pelargonidin 3,5-O-diglucoside, Pelargonidin 3,5-di-b-D-glucopyranoside, Pelargonidin 3,5-di-β-D-glucopyranoside, Pelargonidin 3,5-di-b-D-glucoside, Pelargonidin 3,5-di-β-D-glucoside, Pelargonidin 3,5-di-O-b-D-glucoside, Pelargonidin 3,5-di-O-β-D-glucoside, Pelargonidin 3,5-di-O-b-glucoside, Pelargonidin 3,5-di-O-β-glucoside, 3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium, 3,5-Bis(β-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium, Pelargonidin 3,5-di-O-glucoside, Pelargonidin 3-O-glucoside-5-O-glucoside, Pelargonidin-3,5-di-O-diglucoside, Pelargonin (glycoside), Pelargonin chloride, Pelargonin, pelargonidin diglycoside, pelargonin
Esol Class Very soluble
Functional Groups CO, cO, cO[C@@H](C)OC, c[o+]c
Compound Name Pelargonin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 595.166
Formal Charge 1.0
Monoisotopic Mass 595.166
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 595.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 False
Esol -1.2983907619047643
Inchi InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
Smiles C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Anthocyanidin-5-O-glycosides
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Fischeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aglaia Elaeagnoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Antigonon Leptopus (Plant) Rel Props:Reference:ISBN:9788185042114
  • 4. Outgoing r'ship FOUND_IN to/from Apocynum Androsaemifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Aristolochia Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Astragalus Gummifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cardiospermum Halicacabum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Centaurea Nigrescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Cirsium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Coreopsis Fasciculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Crepis Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Crinum Defixum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Cuphea Carthagenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Dioscoreophyllum Cumminsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Dorstenia Lindeniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Espeletia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Euphorbia Segetalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Garcinia Hombroniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Hyacinthus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Lagascea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Lathyrus Sativus (Plant) Rel Props:Reference:ISBN:9788172363178
  • 23. Outgoing r'ship FOUND_IN to/from Ozoroa Insignis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Parastrephia Lepidophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Penstemon Secundiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Phedimus Kamtschaticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Phlegmariurus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Phlogacanthus Thyrsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Phoenix Dactylifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Piper Arboreum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Pouzolzia Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Pulmonaria Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Raphanus Raphanistrum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788171360536; ISBN:9788172363130
  • 36. Outgoing r'ship FOUND_IN to/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Ruta Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Selinum Carvifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Sidastrum Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Spathodea Campanulata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361792
  • 41. Outgoing r'ship FOUND_IN to/from Syncolostemon Parviflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Tetracera Alnifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Thuja Plicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Triglochin Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Urtica Triangularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Zanthoxylum Monophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
Back to Browse   Back to Home