Kaempferol-3-O-(2''-O-beta-D-glucopyl)-beta-D-rutinoside
PubChem CID: 21676305
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 55696-58-7, Camelliaside A, Kaempferol-3-O-(2''-O-beta-D-glucopyl)-beta-D-rutinoside, Kaempferol-3-O-(2'-O-beta-D-glucopyl)-beta-D-rutinoside, Kaempferol-3-O-(2''-O-, A-D-glucopyl)-, A-D-rutinoside, 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 135095-52-2, DTXSID501100551, HY-N5119, AKOS040758195, DA-64697, MS-31341, PD164913, CS-0032436, E88673, Kaempferol 3-O-beta-D-2-(glucosyl-rutinoside), Kaempferol-3-O-(2'-O-beta-D- glucopyl)-beta-D-rutinoside, Kaempferol-3-O-(2''-O-??-D-glucopyl)-??-D-rutinoside, Kaempferol-3-O-(2'-O-beta-D-glucopyl)-beta-D-rutinoside, 3-[(O-6-Deoxy-I+/--L-mannopyranosyl-(1a6)-O-[I(2)-D-glucopyranosyl-(1a2)]-I(2)-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))Occoccc6=O))cO)ccc6)O)))))))cccccc6))O)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Flavonoids |
| Description | Kaempferol 3-o-beta-d-2-(glucosyl-rutinoside), also known as kaempferol-gal-rha-glu, 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-2-(glucosyl-rutinoside) is soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-beta-d-2-(glucosyl-rutinoside) can be found in soy bean, which makes kaempferol 3-o-beta-d-2-(glucosyl-rutinoside) a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1OC(COC2CCCCO2)CCC1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acyl glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H40O20 |
| Scaffold Graph Node Bond Level | O=c1c(OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 |
| Inchi Key | VNLOLXSJMINBIS-CFRIXVKNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | Kaempferol-gal-rha-glu, Kaempferol 3-O-b-D-2-(glucosyl-rutinoside), Kaempferol 3-O-β-D-2-(glucosyl-rutinoside), camelliaside a |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Kaempferol-3-O-(2''-O-beta-D-glucopyl)-beta-D-rutinoside |
| Kingdom | Organic compounds |
| Exact Mass | 756.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.211 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 756.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(48-10)47-9-17-21(40)25(44)30(53-32-27(46)24(43)20(39)16(8-34)50-32)33(51-17)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,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)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all