5-Hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID: 5351997
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| Compound Synonyms | Robinin, NSC9222, 81992-85-0, Kaempferol, robinoside, NSC-9222, SCHEMBL241940, DTXSID30871629, )OXY]-4H-CHROMEN-4-ONE, AKOS002137985, AKOS021617512, 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one, AJ-738/21166041, 5-HYDROXY-2-(4-HYDROXYPHENYL)-7-[(3,4,5-TRIHYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL)OXY]-3-[(3,4,5-TRIHYDROXY-6-{[(3,4,5-TRIHYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL)OXY]METHYL}TETRAHYDRO-2H-PYRAN-2-YL, 7-[(6-Deoxyhexopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside, N-(cyclopropylmethyl)-1-[3-(4-methylphenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide |
|---|---|
| Topological Polar Surface Area | 304.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 52.0 |
| Description | Kaempferol 3-(6''-rhamnosylgalactoside) 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-(6''-rhamnosylgalactoside) 7-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside can be found in adzuki bean, mung bean, and sacred lotus, which makes kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside 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 | 0.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C33H40O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEFASEPMJYRQBW-UHFFFAOYSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.813 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.917 |
| Synonyms | a-Rhamnoisorobin 3-O-[a-L-rhamnopyranosyl-(1->6)-b-D-galactopyranoside], a-Rhamnoisorobin 3-O-[a-L-rhamnosyl-(1->6)-b-D-galactoside], Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, Kaempferol-3-O-gal-rham-7-O-rham, Kaempferol-3-O-robinoside-7-O-rhamnoside, Robinin |
| Compound Name | 5-Hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.216 |
| Formal Charge | 0.0 |
| 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 | -2.3615091076923136 |
| Inchi | InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3 |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Source_db:fooddb_chem_all