Kaempferol 3-gentiobioside-7-rhamnoside
PubChem CID: 10652679
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| Compound Synonyms | Kaempferol 3-gentiobioside-7-rhamnoside, 173740-43-7, Kaempferol 3-glucoside-(1->6)-glucoside-7-alpha-L-rhamnoside, CHEBI:133218, DTXSID701175980, Kaempferol 3-coumaroyl-triglucoside, kaempferol 3-O-gentiobioside-7-O-rhamnoside, kaempferol 3-O-glucosyl(1->6)glucoside-7-O-rhamnoside, kaempferol-3-O-beta-gentiobioside-7-O-alpha-L-rhamnoside, kaempferol-3-O-[glucopyranosyl(1-6)glucopyranoside]-7-O-rhamnopyranoside, 3-O-I(2)-D-Glucosyl-(1a6)-I(2)-D-glucosyl-7-O-I+/--L-rhamnosylkaempferol, 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, 7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 53.0 |
| Description | Kaempferol 3-coumaroyl-triglucoside, also known as kaempferol 3-gentiobioside-7-rhamnoside, is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-coumaroyl-triglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-coumaroyl-triglucoside can be found in common pea, which makes kaempferol 3-coumaroyl-triglucoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C33H40O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFSDWLPMRWDFID-CSNYLUTCSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.344 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.532 |
| Synonyms | KAEMPFEROL-3-COUMAROYL-TRIGLUCOSIDE) |
| Compound Name | Kaempferol 3-gentiobioside-7-rhamnoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 756.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.211 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 756.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0754068264150995 |
| Inchi | InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Lyrata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Arabidopsis Multiflorum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all