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COCONUT Compound
CNP0284814.2
CNP0284814.2 · C27H34O9 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0284814.2 |
|---|---|
| InChIKey | HPVYPEBDUCIIHE-QRADTBFGSA-N |
| InChI | InChI=1S/C27H34O9/c1-15(2)10-25(31)36-27-26-16(3)22(12-20(26)19(14-34-27)13-33-17(4)28)35-24(30)9-7-18-6-8-21(29)23(11-18)32-5/h6-9,11,14-16,20,22,26-27,29H,10,12-13H2,1-5H3/b9-7+/t16-,20+,22-,26+,27-/m0/s1 |
| SMILES | COC1=CC(/C=C/C(=O)O[C@H]2C[C@@H]3C(COC(C)=O)=CO[C@@H](OC(=O)CC(C)C)[C@@H]3[C@H]2C)=CC=C1O |
Properties
| Molecular Formula | C27H34O9 |
|---|---|
| Molecular Weight | 502.56 |
| Exact Mass | 502.22028 |
| Log P (ALogP) | 3.99 |
| TPSA | 117.59 |
| H-Bond Donors / Acceptors | 1 / 9 |
| Rotatable Bonds | 9 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.30 |
| NP-likeness | 2.01 |
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.