Kaempferol 3-O-rhamnosyl-rhamnosyl-glucoside
PubChem CID: 157009737
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| Compound Synonyms | Kaempferol 3-O-rhamnosyl-rhamnosyl-glucoside, 3-((2S,3R,4S,5S,6R)-6-(((2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, DTXSID301341717 |
|---|---|
| Topological Polar Surface Area | 304.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 52.0 |
| Description | Kaempferol 3-o-rhamnosyl-rhamnosyl-glucoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 3-o-rhamnosyl-rhamnosyl-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-rhamnosyl-rhamnosyl-glucoside can be found in a number of food items such as rosemary, common thyme, capers, and common sage, which makes kaempferol 3-o-rhamnosyl-rhamnosyl-glucoside a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Is Pains | False |
| Molecular Formula | C33H40O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQRYALSJYYLFRY-YBDKOUSASA-N |
| Fcsp3 | 0.5454545454545454 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Kaempferol 3-O-rhamnosyl-rhamnosyl-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.216 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| 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 | -2.493809107692311 |
| Inchi | InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)52-30-25(43)20(38)11(2)48-33(30)46-9-17-21(39)24(42)27(45)32(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/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]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)C)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients