7-Deoxyloganic acid

CNP0193095.2 · C16H24O9 · View on COCONUT ↗

2D Structure

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Identifiers

Name	7-Deoxyloganic acid
IUPAC Name	(1~{S},4~{a}~{S},7~{S},7~{a}~{R})-7-methyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-4-carboxylic acid
COCONUT ID	CNP0193095.2
CAS	22487-36-1
InChIKey	DSXFHNSGLYXPNG-YDYVGBNJSA-N
InChI	InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1
SMILES	C[C@H]1CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21

Properties

Molecular Formula	C16H24O9
Molecular Weight	360.36
Exact Mass	360.14203
Log P (ALogP)	-1.21
TPSA	145.91
H-Bond Donors / Acceptors	5 / 8
Rotatable Bonds	4
Lipinski's Rule of 5 Violations	0
QED Drug-likeness	0.42
NP-likeness	2.86

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

Rauvolfia serpentina	as “Rauwolfia serpentina” in COCONUT

References (4)

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