JATAMANVALTRATE D

CNP0330905.1 · C34H46O14 · View on COCONUT ↗

2D Structure

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Identifiers

Name	JATAMANVALTRATE D
IUPAC Name	[(1~{S},4~{a}~{R},6~{S},7~{R},7~{a}~{S})-6-acetoxy-4~{a},7-dihydroxy-1-(3-methylbutanoyloxy)-4-[[3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7~{a}-tetrahydrocyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate
COCONUT ID	CNP0330905.1
InChIKey	UWCWLUDDBLLVGQ-MKIXRFLUSA-N
InChI	InChI=1S/C34H46O14/c1-18(2)12-26(37)47-28(20(5)6)31(40)43-15-22-16-44-32(48-27(38)13-19(3)4)29-33(22,41)14-25(46-21(7)35)34(29,42)17-45-30(39)23-10-8-9-11-24(23)36/h8-11,16,18-20,25,28-29,32,36,41-42H,12-15,17H2,1-7H3/t25-,28?,29-,32-,33-,34+/m0/s1
SMILES	CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)C(OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)C1=CC=CC=C1O

Properties

Molecular Formula	C34H46O14
Molecular Weight	678.73
Exact Mass	678.28876
Log P (ALogP)	2.95
TPSA	201.42
H-Bond Donors / Acceptors	3 / 14
Rotatable Bonds	14
Lipinski's Rule of 5 Violations	2
QED Drug-likeness	0.19
NP-likeness	1.85

Classification

NP Pathway	Terpenoids
NP Superclass	Monoterpenoids
NP Class	Iridoids monoterpenoids
Chemical Superclass	Organic acids and derivatives
Chemical Class	Carboxylic acids and derivatives
Chemical Subclass	Pentacarboxylic acids and derivatives

Reported in GR-MAPs Plants

Valeriana jatamansi	as “Valeriana jatamansi” in COCONUT

References (3)

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