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COCONUT Compound
CNP0335885.1
CNP0335885.1 · C17H24O8 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0335885.1 |
|---|---|
| InChIKey | PWXSALGBFFRJCR-MNMQIZOCSA-N |
| InChI | InChI=1S/C17H24O8/c1-8(2)5-12(19)22-7-17-11(23-10(4)18)6-16(21)9(3)15(25-17)24-14(20)13(16)17/h8,11,13-15,20-21H,3,5-7H2,1-2,4H3/t11-,13-,14+,15-,16-,17+/m0/s1 |
| SMILES | C=C1[C@H]2O[C@@H](O)[C@@H]3[C@](COC(=O)CC(C)C)(O2)[C@@H](OC(C)=O)C[C@]13O |
Properties
| Molecular Formula | C17H24O8 |
|---|---|
| Molecular Weight | 356.37 |
| Exact Mass | 356.14712 |
| Log P (ALogP) | 0.26 |
| TPSA | 111.52 |
| H-Bond Donors / Acceptors | 2 / 8 |
| Rotatable Bonds | 5 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.53 |
| NP-likeness | 2.85 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| 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.