Methyl 3,4-Di-O-Caffeoyl Quinate

Representations & DB's id
ChEBI:	None
ChEMBL:	CHEMBL464371
PubChem:	10392218
IUPAC:	methyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
Standard InChI:	InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1
Standard InChI Key:	PKJBSZTYNDRXEQ-VOHNXBSUSA-N
SMILES:	COC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@@H](C1)O)OC(=O)/C=C/c1ccc(c(c1)O)O

Molecular propeties
AlogP:	1.12
Hydrogen bonds acceptors:	12
Hydrogen bonds donors:	6
Rotatable bonds:	7
Number of rings:	3
Molecular Weight:	530.14
Topological polar surface area:	200
Number of aromatic rings:	2
Fsp3:	0.269
Number of carbons:	26

Plant sources

Part of plant	Plant name	Ref.
Plant	Matricaria matricarioides

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID	Ref.