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COCONUT Compound
CNP0137179.4
CNP0137179.4 · C25H34O10 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0137179.4 |
|---|---|
| InChIKey | QJEWSMDVLSEWAR-NUXWWDJCSA-N |
| InChI | InChI=1S/C25H34O10/c1-7-14(2)8-20(28)34-23-22-18(17(12-31-23)11-30-15(3)26)9-19(25(22)13-32-25)33-21(29)10-24(5,6)35-16(4)27/h9,12,14,19,22-23H,7-8,10-11,13H2,1-6H3/t14-,19+,22-,23+,25-/m1/s1 |
| SMILES | CC[C@@H](C)CC(=O)O[C@@H]1OC=C(COC(C)=O)C2=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]3(CO3)[C@H]21 |
Properties
| Molecular Formula | C25H34O10 |
|---|---|
| Molecular Weight | 494.54 |
| Exact Mass | 494.21520 |
| Log P (ALogP) | 2.74 |
| TPSA | 126.96 |
| H-Bond Donors / Acceptors | 0 / 10 |
| Rotatable Bonds | 10 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.25 |
| NP-likeness | 2.50 |
Classification
| NP Pathway | Fatty acids |
|---|---|
| NP Superclass | Monoterpenoids |
| NP Class | Iridoids monoterpenoids |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
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.