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COCONUT Compound
LMPK12090045
CNP0304440.0 · C21H18O6 · View on COCONUT ↗
2D Structure
Identifiers
| Name | LMPK12090045 |
|---|---|
| IUPAC Name | 6-hydroxy-15-methoxy-19,19-dimethyl-3,12,20-trioxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{16,21}]henicosa-1(13),2(10),4,6,8,14,16(21)-heptaen-11-one |
| COCONUT ID | CNP0304440.0 |
| InChIKey | OJFZQSUOBVJAIP-UHFFFAOYSA-N |
| InChI | InChI=1S/C21H18O6/c1-21(2)7-6-12-13(24-3)9-15-17(18(12)27-21)19-16(20(23)26-15)11-5-4-10(22)8-14(11)25-19/h4-5,8-9,22H,6-7H2,1-3H3 |
| SMILES | COC1=CC2=C(C3=C1CCC(C)(C)O3)C1=C(C(=O)O2)C2=CC=C(O)C=C2O1 |
Properties
| Molecular Formula | C21H18O6 |
|---|---|
| Molecular Weight | 366.37 |
| Exact Mass | 366.11034 |
| Log P (ALogP) | 4.51 |
| TPSA | 82.04 |
| H-Bond Donors / Acceptors | 1 / 6 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.50 |
| NP-likeness | 1.63 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Isoflavonoids |
| NP Class | Coumestan |
| Chemical Superclass | Phenylpropanoids and polyketides |
| Chemical Class | Isoflavonoids |
| Chemical Subclass | Coumestans |
Reported in GR-MAPs Plants
| Glycyrrhiza glabra | as “Glycyrrhiza glabra” 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.