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COCONUT Compound
JATAMANIN D
CNP0210586.1 · C10H14O4 · View on COCONUT ↗
2D Structure
Identifiers
| Name | JATAMANIN D |
|---|---|
| IUPAC Name | (1~{R},3~{S},4~{S},6~{S},7~{S},8~{R})-3-methyl-10-methylene-2,9-dioxatricyclo[4.3.1.0^{3,7}]decane-4,8-diol |
| COCONUT ID | CNP0210586.1 |
| InChIKey | HFDYHSZMLSPEAI-PIAOCPBHSA-N |
| InChI | InChI=1S/C10H14O4/c1-4-5-3-6(11)10(2)7(5)8(12)13-9(4)14-10/h5-9,11-12H,1,3H2,2H3/t5-,6+,7-,8-,9+,10-/m1/s1 |
| SMILES | C=C1[C@H]2O[C@@H](O)[C@H]3[C@@H]1C[C@H](O)[C@@]3(C)O2 |
Properties
| Molecular Formula | C10H14O4 |
|---|---|
| Molecular Weight | 198.22 |
| Exact Mass | 198.08921 |
| Log P (ALogP) | 0.00 |
| TPSA | 58.92 |
| H-Bond Donors / Acceptors | 2 / 4 |
| Rotatable Bonds | 0 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.54 |
| NP-likeness | 3.64 |
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.