(2~{S},3~{S},4~{R},5~{R},6~{S})-2-[[(2~{R},3~{R},4~{S})-6-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-tetralin-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

CNP0249860.2 · C26H34O11 · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name	(2~{S},3~{S},4~{R},5~{R},6~{S})-2-[[(2~{R},3~{R},4~{S})-6-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-tetralin-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
COCONUT ID	CNP0249860.2
InChIKey	BUQQDANPHQFSEK-CNLGBIOTSA-N
InChI	InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(16(22)9-27)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14-,16-,21-,22-,23-,24+,25-,26-/m0/s1
SMILES	COC1=CC([C@H]2C3=CC(O)=C(OC)C=C3C[C@@H](CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2CO)=CC=C1O

Properties

Molecular Formula	C26H34O11
Molecular Weight	522.55
Exact Mass	522.21011
Log P (ALogP)	-0.16
TPSA	178.53
H-Bond Donors / Acceptors	7 / 11
Rotatable Bonds	8
Lipinski's Rule of 5 Violations	3
QED Drug-likeness	0.25
NP-likeness	2.05

Classification

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

Reported in GR-MAPs Plants

Ocimum sanctum	as “Ocimum tenuiflorum” in COCONUT
Ocimum tenuiflorum	as “Ocimum tenuiflorum” in COCONUT

References (1)

10.3891/ACTA.CHEM.SCAND.31B-0329

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