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COCONUT Compound
valeriotriate B
CNP0270628.2 · C27H42O12 · View on COCONUT ↗
2D Structure
Identifiers
| Name | valeriotriate B |
|---|---|
| IUPAC Name | [(1~{S},4~{a}~{R},6~{S},7~{S},7~{a}~{S})-7-(acetoxymethyl)-4~{a},6,7-trihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7~{a}-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate |
| COCONUT ID | CNP0270628.2 |
| InChIKey | LUDMVJVLHCEECS-XPVIXRIASA-N |
| InChI | InChI=1S/C27H42O12/c1-14(2)8-20(30)38-22(16(5)6)24(32)35-11-18-12-36-25(39-21(31)9-15(3)4)23-26(18,33)10-19(29)27(23,34)13-37-17(7)28/h12,14-16,19,22-23,25,29,33-34H,8-11,13H2,1-7H3/t19-,22?,23-,25-,26-,27-/m0/s1 |
| SMILES | CC(=O)OC[C@@]1(O)[C@H]2[C@H](OC(=O)CC(C)C)OC=C(COC(=O)C(OC(=O)CC(C)C)C(C)C)[C@@]2(O)C[C@@H]1O |
Properties
| Molecular Formula | C27H42O12 |
|---|---|
| Molecular Weight | 558.62 |
| Exact Mass | 558.26763 |
| Log P (ALogP) | 1.38 |
| TPSA | 175.12 |
| H-Bond Donors / Acceptors | 3 / 12 |
| Rotatable Bonds | 12 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.23 |
| NP-likeness | 2.24 |
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 | Tetracarboxylic acids and derivatives |
Reported in GR-MAPs Plants
| Valeriana jatamansi | as “Valeriana Jatamansi” in COCONUT |
|---|
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.