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COCONUT Compound
JATAMANVALTRATE H
CNP0259337.1 · C22H34O9 · View on COCONUT ↗
2D Structure
Identifiers
| Name | JATAMANVALTRATE H |
|---|---|
| IUPAC Name | [(1~{S},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-6-acetoxy-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-4~{a},5,6,7~{a}-tetrahydro-1~{H}-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate |
| COCONUT ID | CNP0259337.1 |
| InChIKey | GGDYOYOEMNQXNC-PNBTUHDLSA-N |
| InChI | InChI=1S/C22H34O9/c1-12(2)6-18(25)28-9-15-10-29-21(31-19(26)7-13(3)4)20-16(15)8-17(30-14(5)24)22(20,27)11-23/h10,12-13,16-17,20-21,23,27H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/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)CO |
Properties
| Molecular Formula | C22H34O9 |
|---|---|
| Molecular Weight | 442.51 |
| Exact Mass | 442.22028 |
| Log P (ALogP) | 1.70 |
| TPSA | 128.59 |
| H-Bond Donors / Acceptors | 2 / 9 |
| Rotatable Bonds | 9 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.40 |
| NP-likeness | 2.24 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Monoterpenoids |
| NP Class | Iridoids monoterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Monoterpenoids |
Reported in GR-MAPs Plants
| Valeriana jatamansi | as “Valeriana jatamansi” in COCONUT |
|---|
References (2)
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.