Quercetin-3-O-(6''-O-Ecaffeoyl)-
PubChem CID: 24895167
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| Compound Synonyms | Quercetin-3-O-(6''-O-Ecaffeoyl)-, A-D-galactopyranoside, 316354-12-8, HY-N11809, CS-0857310, G89040, QUERCETIN 3-O-(6''-CAFFEOYL)-BETA-D-GALACTOPYRANOSIDE, [(2R,3R,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-(3,4-dihydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,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-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C30H26O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHBVMUCQCZEAPW-LIIVASQWSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.628 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.115 |
| Compound Name | Quercetin-3-O-(6''-O-Ecaffeoyl)-, A-D-galactopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.127 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 626.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.301620377777782 |
| Inchi | InChI=1S/C30H26O15/c31-14-9-19(36)23-20(10-14)43-28(13-3-5-16(33)18(35)8-13)29(25(23)39)45-30-27(41)26(40)24(38)21(44-30)11-42-22(37)6-2-12-1-4-15(32)17(34)7-12/h1-10,21,24,26-27,30-36,38,40-41H,11H2/b6-2+/t21-,24+,26+,27-,30+/m1/s1 |
| Smiles | C1=CC(=C(C=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)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cuscuta Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients