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COCONUT Compound
JATAMANVALTRATE J
CNP0337038.1 · C22H32O9 · View on COCONUT ↗
2D Structure
Identifiers
| Name | JATAMANVALTRATE J |
|---|---|
| IUPAC Name | [(1~{S},6~{S},7~{R},7~{a}~{S})-4-(acetoxymethyl)-6,7-dihydroxy-1-(3-methylbutanoyloxy)-6,7~{a}-dihydro-1~{H}-cyclopenta[c]pyran-7-yl]methyl 3-methylbutanoate |
| COCONUT ID | CNP0337038.1 |
| InChIKey | OEAZFPVJNXNHSX-KVJIRVJXSA-N |
| InChI | InChI=1S/C22H32O9/c1-12(2)6-18(25)30-11-22(27)17(24)8-16-15(9-28-14(5)23)10-29-21(20(16)22)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,24,27H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 |
| SMILES | CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](O)[C@]2(O)COC(=O)CC(C)C |
Properties
| Molecular Formula | C22H32O9 |
|---|---|
| Molecular Weight | 440.49 |
| Exact Mass | 440.20463 |
| Log P (ALogP) | 1.62 |
| TPSA | 128.59 |
| H-Bond Donors / Acceptors | 2 / 9 |
| Rotatable Bonds | 9 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.41 |
| NP-likeness | 2.32 |
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 (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.