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COCONUT Compound
JATAMANVALTRATE F
CNP0191682.1 · C29H44O12 · View on COCONUT ↗
2D Structure
Identifiers
| Name | JATAMANVALTRATE F |
|---|---|
| IUPAC Name | [(1~{S},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-6-acetoxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-4~{a},5,6,7~{a}-tetrahydro-1~{H}-cyclopenta[c]pyran-7-yl]methyl 3-acetoxy-3-methyl-butanoate |
| COCONUT ID | CNP0191682.1 |
| InChIKey | QZOHYBQLEGSTNQ-JQNTVMKESA-N |
| InChI | InChI=1S/C29H44O12/c1-16(2)9-23(32)36-13-20-14-37-27(40-24(33)10-17(3)4)26-21(20)11-22(39-18(5)30)29(26,35)15-38-25(34)12-28(7,8)41-19(6)31/h14,16-17,21-22,26-27,35H,9-13,15H2,1-8H3/t21-,22+,26-,27+,29-/m1/s1 |
| SMILES | CC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)(C)OC(C)=O |
Properties
| Molecular Formula | C29H44O12 |
|---|---|
| Molecular Weight | 584.66 |
| Exact Mass | 584.28328 |
| Log P (ALogP) | 2.98 |
| TPSA | 160.96 |
| H-Bond Donors / Acceptors | 1 / 12 |
| Rotatable Bonds | 13 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.25 |
| NP-likeness | 2.03 |
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.