Camelliquercetiside C
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1957048 | |
| PubChem: | 57400005 | |
| IUPAC: | [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate | |
| Standard InChI: | InChI=1S/C41H44O22/c1-15-28(49)32(53)34(55)39(58-15)57-14-25-30(51)36(62-40-33(54)29(50)23(47)13-56-40)38(61-26(48)9-4-16-2-6-18(42)7-3-16)41(60-25)63-37-31(52)27-22(46)11-19(43)12-24(27)59-35(37)17-5-8-20(44)21(45)10-17/h2-12,15,23,25,28-30,32-34,36,38-47,49-51,53-55H,13-14H2,1H3/b9-4+/t15-,23-,25+,28-,29-,30+,32+,33+,34+,36-,38+,39+,40-,41-/m0/s1 | |
| Standard InChI Key: | WJNXAFADOMWGIU-UFYQSDDJSA-N | |
| SMILES: | O=C(O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O | |
Molecular propeties
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| AlogP: | -1.25 | |
|---|---|---|
| Hydrogen bonds acceptors: | 22 | |
| Hydrogen bonds donors: | 12 | |
| Rotatable bonds: | 11 | |
| Number of rings: | 7 | |
| Molecular Weight: | 888.23 | |
| Topological polar surface area: | 351 | |
| Number of aromatic rings: | 4 | |
| Fsp3: | 0.415 | |
| Number of carbons: | 41 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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