kaempferol 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside]-7-O-beta-D-glucopyranoside
PubChem CID: 10975022
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| Compound Synonyms | kaempferol 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside]-7-O-beta-D-glucopyranoside, CHEBI:66132, 3-[(6-deoxy-2-O-{6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside, [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, ((2R,3S,4S,5R,6S)-6-((2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-3-yl)oxy-6-methyloxan-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, 3-((6-deoxy-2-O-(6-O-((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)-beta-D-glucopyranosyl)-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside, Kaempferol 3-O-alpha-L-(6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside)-7-O-beta-D-glucopyranoside, Q27134653 |
|---|---|
| Topological Polar Surface Area | 351.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C42H46O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFXMZXPRAAYHIX-YTUFKZFNSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.387 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.225 |
| Compound Name | kaempferol 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside]-7-O-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 902.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 902.248 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 902.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.197484600000004 |
| Inchi | InChI=1S/C42H46O22/c1-16-28(48)34(54)39(64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-7-19(44)8-3-17)42(58-16)63-38-31(51)27-22(46)12-21(59-40-35(55)32(52)29(49)24(14-43)61-40)13-23(27)60-37(38)18-5-9-20(45)10-6-18/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+/t16-,24+,25+,28-,29+,30+,32-,33-,34+,35+,36+,39+,40+,41-,42-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients