Kaempferol-3-O-(2'',6''-Di-E-P-Coumaroyl)-Beta-Glucopyranoside
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL3628129 | |
| PubChem: | 10439991 | |
| IUPAC: | [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate | |
| Standard InChI: | InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)35(49)38(53-31(46)16-6-21-3-11-24(41)12-4-21)39(52-29)54-37-34(48)32-27(44)17-26(43)18-28(32)51-36(37)22-7-13-25(42)14-8-22/h1-18,29,33,35,38-44,47,49H,19H2/b15-5+,16-6+/t29-,33-,35+,38-,39+/m1/s1 | |
| Standard InChI Key: | YXXQUJGFZPLXJV-AIBWQOBZSA-N | |
| SMILES: | O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O | |
Molecular propeties
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| AlogP: | 3.7 | |
|---|---|---|
| Hydrogen bonds acceptors: | 15 | |
| Hydrogen bonds donors: | 7 | |
| Rotatable bonds: | 10 | |
| Number of rings: | 6 | |
| Molecular Weight: | 740.17 | |
| Topological polar surface area: | 239 | |
| Number of aromatic rings: | 5 | |
| Fsp3: | 0.154 | |
| Number of carbons: | 39 | |