(2S,3R,4S,5S,6R)-2-[4-[[(3R,4S,5R)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CNP0180257.2 · C26H34O12 · View on COCONUT ↗

2D Structure

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Identifiers

Name	(2S,3R,4S,5S,6R)-2-[4-[[(3R,4S,5R)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-[[(3~{R},4~{S},5~{R})-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-4-(hydroxymethyl)tetrahydrofuran-3-yl]methyl]-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
COCONUT ID	CNP0180257.2
InChIKey	SXGSYHDLSPXCMU-QMFIMPQNSA-N
InChI	InChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20+,21+,22-,23+,24-,25+,26-/m0/s1
SMILES	COC1=CC([C@@H]2OC[C@@](O)(CC3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(OC)=C3)[C@H]2CO)=CC=C1O

Properties

Molecular Formula	C26H34O12
Molecular Weight	538.55
Exact Mass	538.20503
Log P (ALogP)	-0.76
TPSA	187.76
H-Bond Donors / Acceptors	7 / 12
Rotatable Bonds	9
Lipinski's Rule of 5 Violations	3
QED Drug-likeness	0.21
NP-likeness	1.76

Classification

NP Pathway	Shikimates and Phenylpropanoids
NP Superclass	Lignans
NP Class	Furanoid lignans
Chemical Superclass	Lignans, neolignans and related compounds
Chemical Class	Lignan glycosides
Chemical Subclass	Lignan glycosides

Reported in GR-MAPs Plants

Cassia angustifolia	as “Senna alexandrina” in COCONUT

References (1)

10.1016/J.BMCL.2011.08.089

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