Neocarlinoside

CNP0231800.5 · C26H28O15 · View on COCONUT ↗

2D Structure

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Identifiers

Name	Neocarlinoside
IUPAC Name	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2~{R},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]chromen-4-one
COCONUT ID	CNP0231800.5
CAS	83151-89-7
InChIKey	XBGYTZHKGMCEGE-LQYCTPBQSA-N
InChI	InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1
SMILES	O=C1C=C(C2=CC=C(O)C(O)=C2)OC2=C([C@H]3OC[C@H](O)[C@H](O)[C@H]3O)C(O)=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C12

Properties

Molecular Formula	C26H28O15
Molecular Weight	580.50
Exact Mass	580.14282
Log P (ALogP)	-2.05
TPSA	271.20
H-Bond Donors / Acceptors	11 / 15
Rotatable Bonds	4
Lipinski's Rule of 5 Violations	3
QED Drug-likeness	0.15
NP-likeness	2.02

Classification

NP Pathway	Shikimates and Phenylpropanoids
NP Superclass	Flavonoids
NP Class	Flavones
Chemical Superclass	Phenylpropanoids and polyketides
Chemical Class	Flavonoids
Chemical Subclass	Flavonoid glycosides

Reported in GR-MAPs Plants

Oryza sativa	as “Oryza Sativa” in COCONUT

References (2)

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