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COCONUT Compound
LMPK12140007
CNP0374566.1 · C23H22O6 · View on COCONUT ↗
2D Structure
Identifiers
| Name | LMPK12140007 |
|---|---|
| IUPAC Name | [(4~{S},12~{R},15~{S},16~{S})-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1(10),2(7),8-trien-15-yl] acetate |
| COCONUT ID | CNP0374566.1 |
| InChIKey | QLKSLGRVBGVPPG-XODARUQUSA-N |
| InChI | InChI=1S/C23H22O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-10,17,19,21-22H,11H2,1-3H3/t17-,19-,21-,22+/m0/s1 |
| SMILES | CC(=O)O[C@H]1[C@@H]2C3=C(C=CC4=C3O[C@H](C3=CC=CC=C3)CC4=O)O[C@@H]2OC1(C)C |
Properties
| Molecular Formula | C23H22O6 |
|---|---|
| Molecular Weight | 394.42 |
| Exact Mass | 394.14164 |
| Log P (ALogP) | 3.94 |
| TPSA | 71.06 |
| H-Bond Donors / Acceptors | 0 / 6 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.72 |
| NP-likeness | 2.15 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Flavonoids |
| NP Class | Flavanones |
| Chemical Superclass | Phenylpropanoids and polyketides |
| Chemical Class | Flavonoids |
| Chemical Subclass | Flavans |
Reported in GR-MAPs Plants
| Tephrosia purpurea | as “Tephrosia purpurea” 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.