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COCONUT Compound
JATAMANIN E
CNP0234024.1 · C10H14O5 · View on COCONUT ↗
2D Structure
Identifiers
| Name | JATAMANIN E |
|---|---|
| IUPAC Name | (1~{R},3~{S},4~{S},6~{R},7~{S},10~{S})-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.0^{3,7}]decan-8-one |
| COCONUT ID | CNP0234024.1 |
| InChIKey | ATFJUGCMEQBNLH-DMJNSNJUSA-N |
| InChI | InChI=1S/C10H14O5/c1-10-6(12)2-4-5(3-11)9(15-10)14-8(13)7(4)10/h4-7,9,11-12H,2-3H2,1H3/t4-,5-,6+,7-,9+,10-/m1/s1 |
| SMILES | C[C@]12O[C@@H]3OC(=O)[C@H]1[C@H](C[C@@H]2O)[C@H]3CO |
Properties
| Molecular Formula | C10H14O5 |
|---|---|
| Molecular Weight | 214.22 |
| Exact Mass | 214.08412 |
| Log P (ALogP) | -0.74 |
| TPSA | 75.99 |
| H-Bond Donors / Acceptors | 2 / 5 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.56 |
| NP-likeness | 3.62 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Monoterpenoids |
| NP Class | Iridoids monoterpenoids |
| Chemical Superclass | Organoheterocyclic compounds |
| Chemical Class | Oxepanes |
| Chemical Subclass | Oxepanes |
Reported in GR-MAPs Plants
| Valeriana jatamansi | as “Valeriana jatamansi” in COCONUT |
|---|
References (1)
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.