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kaempferol 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-glucopyranosyl]-7-O-alpha-L-rhamnopyranoside

PubChem CID: 10485148

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Compound Synonyms CHEMBL1929027, CHEBI:68879, kaempferol 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-glucopyranosyl]-7-O-alpha-L-rhamnopyranoside, 162062-89-7, Kaempferol-3-Glucoside-2''-Rhamnoside-7-Rhamnoside, DTXSID101346628, BDBM50359311, Kaempferol 3-O-Rha(1-2)Glc 7-O-Rha, Q27137235, 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one, 7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
Topological Polar Surface Area 304.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 52.0
Isotope Atom Count 0.0
Molecular Complexity 1260.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 15.0
Uniprot Id P11387
Iupac Name 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Target Id NPT143
Xlogp -1.7
Molecular Formula C33H40O19
Prediction Swissadme 0.0
Inchi Key DDELFAUOHDSZJL-CPGGTDLHSA-N
Fcsp3 0.5454545454545454
Logs -4.154
Rotatable Bond Count 8.0
Logd -0.291
Compound Name kaempferol 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-glucopyranosyl]-7-O-alpha-L-rhamnopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 740.216
Formal Charge 0.0
Monoisotopic Mass 740.216
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 740.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 0.0
Esol -2.7080091076923107
Inchi InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

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  • 8. Outgoing r'ship FOUND_IN to/from Debregeasia Edulis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Diospyros Lotus (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Eugenia Edulis (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Lotus Corniculata (Plant) Rel Props:Reference:
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  • 19. Outgoing r'ship FOUND_IN to/from Nymphaea Lotus (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Passiflora Edulis (Plant) Rel Props:Reference:
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  • 22. Outgoing r'ship FOUND_IN to/from Physalis Edulis (Plant) Rel Props:Reference:
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  • 26. Outgoing r'ship FOUND_IN to/from Vicia Amoena (Plant) Rel Props:Reference:
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  • 29. Outgoing r'ship FOUND_IN to/from Vicia Benghalensis (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Vicia Hirsuta (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Vicia Villosa (Plant) Rel Props:Reference:
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