Quercetin 3-(6''-ferulylglucoside)
PubChem CID: 11114901
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| Compound Synonyms | Quercetin 3-(6''-ferulylglucoside), CHEBI:192447, LMPK12112145, quercetin 3-O-(6'-O-feruloyl)-glucoside, [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C31H28O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSBFVXDMNYDZMV-SMTCTBLTSA-N |
| Fcsp3 | 0.2258064516129032 |
| Logs | -4.561 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.73 |
| Compound Name | Quercetin 3-(6''-ferulylglucoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.143 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 640.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.516323043478264 |
| Inchi | InChI=1S/C31H28O15/c1-42-20-8-13(2-5-17(20)34)3-7-23(37)43-12-22-25(38)27(40)28(41)31(45-22)46-30-26(39)24-19(36)10-15(32)11-21(24)44-29(30)14-4-6-16(33)18(35)9-14/h2-11,22,25,27-28,31-36,38,40-41H,12H2,1H3/b7-3+/t22-,25-,27+,28-,31+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)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)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baphia Bancoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lasiosiphon Kraussianus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Morinda Morindoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Populus Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sasa Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sedum Forsteri (Plant) Rel Props:Source_db:cmaup_ingredients