|
Menu

COCONUT Compound

JATAMANVALTRATE I

CNP0267873.1 · C29H36O11 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameJATAMANVALTRATE I
IUPAC Name[(1~{S},6~{S},7~{R},7~{a}~{S})-6-acetoxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7~{a}-dihydro-1~{H}-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate
COCONUT IDCNP0267873.1
InChIKeyIUCHWPNAQOIPNG-IPGTZRFSSA-N
InChIInChI=1S/C29H36O11/c1-16(2)10-24(32)36-13-19-14-37-28(40-25(33)11-17(3)4)26-21(19)12-23(39-18(5)30)29(26,35)15-38-27(34)20-8-6-7-9-22(20)31/h6-9,12,14,16-17,23,26,28,31,35H,10-11,13,15H2,1-5H3/t23-,26+,28-,29+/m0/s1
SMILESCC(=O)O[C@H]1C=C2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)C1=CC=CC=C1O

Properties

Molecular FormulaC29H36O11
Molecular Weight560.60
Exact Mass560.22576
Log P (ALogP)3.19
TPSA154.89
H-Bond Donors / Acceptors2 / 11
Rotatable Bonds11
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.30
NP-likeness1.85

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassIridoids monoterpenoids
Chemical SuperclassOrganic acids and derivatives
Chemical ClassCarboxylic acids and derivatives
Chemical SubclassTetracarboxylic acids and derivatives

Reported in GR-MAPs Plants

Valeriana jatamansi as “Valeriana jatamansi” in COCONUT

References (3)

  1. 10.1021/NP500821G
  2. 10.1021/NP800716F
  3. 10.1021/np800716f

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.