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COCONUT Compound

IVHD-valtrate

CNP0155969.1 · C27H40O11 · View on COCONUT ↗

2D Structure

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Identifiers

NameIVHD-valtrate
IUPAC Name[(1~{S},4~{a}~{R},6~{S},7~{R},7~{a}~{S})-6-acetoxy-4~{a}-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7~{a}-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate
COCONUT IDCNP0155969.1
CAS28325-56-6
InChIKeyQPMVBTMUWDUUTJ-KZYULCMASA-N
InChIInChI=1S/C27H40O11/c1-14(2)8-20(29)37-22(16(5)6)24(31)33-11-18-12-34-25(38-21(30)9-15(3)4)23-26(18,32)10-19(36-17(7)28)27(23)13-35-27/h12,14-16,19,22-23,25,32H,8-11,13H2,1-7H3/t19-,22?,23-,25-,26-,27+/m0/s1
SMILESCC(=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@@]12CO2

Properties

Molecular FormulaC27H40O11
Molecular Weight540.61
Exact Mass540.25706
Log P (ALogP)2.42
TPSA147.19
H-Bond Donors / Acceptors1 / 11
Rotatable Bonds11
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.23
NP-likeness2.35

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. 10.1002/food.19880321030
  2. 10.1055/S-2007-969605
  3. 10.2478/v10136-009-0002-z

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.