6'-(p-Hydroxybenzoyl)mussaenosidic acid

CNP0157826.2 · C23H28O12 · View on COCONUT ↗

2D Structure

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Identifiers

Name	6'-(p-Hydroxybenzoyl)mussaenosidic acid
IUPAC Name	(1~{R},4~{a}~{R},7~{R},7~{a}~{R})-7-hydroxy-7-methyl-1-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]tetrahydropyran-2-yl]oxy-4~{a},5,6,7~{a}-tetrahydro-1~{H}-cyclopenta[c]pyran-4-carboxylic acid
COCONUT ID	CNP0157826.2
CAS	87667-61-6
InChIKey	IUXOFSAPFXGQID-FWYFFURISA-N
InChI	InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)8-33-21(15(12)23)35-22-18(27)17(26)16(25)14(34-22)9-32-20(30)10-2-4-11(24)5-3-10/h2-5,8,12,14-18,21-22,24-27,31H,6-7,9H2,1H3,(H,28,29)/t12-,14-,15-,16-,17+,18-,21+,22+,23+/m0/s1
SMILES	C[C@@]1(O)CC[C@H]2C(C(=O)O)=CO[C@H](O[C@H]3O[C@@H](COC(=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]21

Properties

Molecular Formula	C23H28O12
Molecular Weight	496.47
Exact Mass	496.15808
Log P (ALogP)	-0.52
TPSA	192.44
H-Bond Donors / Acceptors	6 / 11
Rotatable Bonds	6
Lipinski's Rule of 5 Violations	2
QED Drug-likeness	0.28
NP-likeness	2.18

Classification

NP Pathway	Terpenoids
NP Superclass	Monoterpenoids
NP Class	Iridoids monoterpenoids
Chemical Superclass	Lipids and lipid-like molecules
Chemical Class	Prenol lipids
Chemical Subclass	Terpene glycosides

Reported in GR-MAPs Plants

Vitex negundo	as “Vitex negundo” 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