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COCONUT Compound
CNP0131408.1
CNP0131408.1 · C17H23ClO7 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0131408.1 |
|---|---|
| InChIKey | XEXYFTPXXALKPI-PQEBFOHHSA-N |
| InChI | InChI=1S/C17H23ClO7/c1-9(2)4-14(21)23-6-11-7-24-16(25-10(3)19)15-12(11)5-13(20)17(15,22)8-18/h5,7,9,13,15-16,20,22H,4,6,8H2,1-3H3/t13-,15+,16-,17+/m0/s1 |
| SMILES | CC(=O)O[C@@H]1OC=C(COC(=O)CC(C)C)C2=C[C@H](O)[C@](O)(CCl)[C@H]21 |
Properties
| Molecular Formula | C17H23ClO7 |
|---|---|
| Molecular Weight | 374.82 |
| Exact Mass | 374.11323 |
| Log P (ALogP) | 1.27 |
| TPSA | 102.29 |
| H-Bond Donors / Acceptors | 2 / 7 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.53 |
| NP-likeness | 2.65 |
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.