Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside
PubChem CID: 157009907
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| Compound Synonyms | DTXSID301105886, Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside, 133763-02-7, 3-[(6-O-Acetyl-2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 272.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 46.0 |
| Description | Kaempferol 3-o-beta-d-glucopyranosyl-(1->2)-beta-d-6-acetyl-glucopyranoside 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-beta-d-glucopyranosyl-(1->2)-beta-d-6-acetyl-glucopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-beta-d-glucopyranosyl-(1->2)-beta-d-6-acetyl-glucopyranoside can be found in saffron, which makes kaempferol 3-o-beta-d-glucopyranosyl-(1->2)-beta-d-6-acetyl-glucopyranoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C29H32O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTDOFKYXFWFKCT-ZNHLPFEVSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -4.05 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.17 |
| Compound Name | Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.164 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 652.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6420509043478297 |
| Inchi | InChI=1S/C29H32O17/c1-10(31)41-9-17-20(36)23(39)27(46-28-24(40)22(38)19(35)16(8-30)43-28)29(44-17)45-26-21(37)18-14(34)6-13(33)7-15(18)42-25(26)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-24,27-30,32-36,38-40H,8-9H2,1H3/t16-,17-,19-,20-,22+,23+,24-,27-,28+,29+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all