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COCONUT Compound
CNP0288201.1
CNP0288201.1 · C27H40O10 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0288201.1 |
|---|---|
| InChIKey | YPWCGDRLINNRAD-HVLDEAOBSA-N |
| InChI | InChI=1S/C27H40O10/c1-15(2)8-22(29)33-12-19-13-34-26(37-24(31)10-17(5)6)25-20(19)11-21(36-18(7)28)27(25,32)14-35-23(30)9-16(3)4/h11,13,15-17,21,25-26,32H,8-10,12,14H2,1-7H3/t21-,25+,26-,27+/m0/s1 |
| SMILES | CC(=O)O[C@H]1C=C2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)C |
Properties
| Molecular Formula | C27H40O10 |
|---|---|
| Molecular Weight | 524.61 |
| Exact Mass | 524.26215 |
| Log P (ALogP) | 3.21 |
| TPSA | 134.66 |
| H-Bond Donors / Acceptors | 1 / 10 |
| Rotatable Bonds | 12 |
| 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.