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COCONUT Compound
Jayacanol
CNP0329697.1 · C25H26O6 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Jayacanol |
|---|---|
| IUPAC Name | (7~{R},8~{R})-5,7-dihydroxy-8-(2-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one |
| COCONUT ID | CNP0329697.1 |
| InChIKey | TTYWGXALMUZLQM-XUZZJYLKSA-N |
| InChI | InChI=1S/C25H26O6/c1-13(2)9-10-16-22-15(11-12-25(3,4)31-22)19(27)18-20(28)21(29)24(30-23(16)18)14-7-5-6-8-17(14)26/h5-9,11-12,21,24,26-27,29H,10H2,1-4H3/t21-,24+/m0/s1 |
| SMILES | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1O[C@H](C1=CC=CC=C1O)[C@@H](O)C2=O |
Properties
| Molecular Formula | C25H26O6 |
|---|---|
| Molecular Weight | 422.48 |
| Exact Mass | 422.17294 |
| Log P (ALogP) | 4.47 |
| TPSA | 96.22 |
| H-Bond Donors / Acceptors | 3 / 6 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.63 |
| NP-likeness | 2.95 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Flavonoids |
| NP Class | Dihydroflavonols |
| Chemical Superclass | Phenylpropanoids and polyketides |
| Chemical Class | Flavonoids |
| Chemical Subclass | Pyranoflavonoids |
Reported in GR-MAPs Plants
| Cymbopogon flexuosus | as “Cymbopogon flexuosus” in COCONUT |
|---|
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.