[6-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

CNP0611015.0 · C41H44O22 · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name	[6-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
COCONUT ID	CNP0611015.0
InChIKey	HCKMZFYNAMMKCR-UHFFFAOYSA-N
InChI	InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-44,46-47,49-55H,13-15H2
SMILES	O=C(C=CC1=CC=C(O)C=C1)OCC1OC(OCC2OC(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(=O)C4=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Properties

Molecular Formula	C41H44O22
Molecular Weight	888.78
Exact Mass	888.23242
Log P (ALogP)	-2.04
TPSA	354.65
H-Bond Donors / Acceptors	12 / 22
Rotatable Bonds	12
Lipinski's Rule of 5 Violations	3
QED Drug-likeness	0.04
NP-likeness	1.49

Classification

NP Pathway	Shikimates and Phenylpropanoids
NP Superclass	Flavonoids
NP Class	Anthocyanidins
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Daucus carota	as “Daucus carota” in COCONUT

References (1)

10.1016/0305-1978(76)90006-5

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.

COCONUT Compound