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COCONUT Compound
Licorice glycoside C1
CNP0245984.4 · C36H38O16 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Licorice glycoside C1 |
|---|---|
| IUPAC Name | [(4~{S},5~{S})-5-[(2~{S},4~{S},5~{S})-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2~{R})-7-hydroxy-4-oxo-chroman-2-yl]phenoxy]tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate |
| COCONUT ID | CNP0245984.4 |
| InChIKey | GSIREHLZHMQJNR-WAGMDUJWSA-N |
| InChI | InChI=1S/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+/t25-,28?,30-,31+,32?,33-,34-,35+,36?/m1/s1 |
| SMILES | COC1=CC(/C=C/C(=O)OCC2(O)CO[C@@H](OC3[C@H](OC4=CC=C([C@H]5CC(=O)C6=CC=C(O)C=C6O5)C=C4)OC(CO)[C@@H](O)[C@@H]3O)[C@H]2O)=CC=C1O |
Properties
| Molecular Formula | C36H38O16 |
|---|---|
| Molecular Weight | 726.68 |
| Exact Mass | 726.21599 |
| Log P (ALogP) | 0.72 |
| TPSA | 240.36 |
| H-Bond Donors / Acceptors | 7 / 16 |
| Rotatable Bonds | 11 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.11 |
| NP-likeness | 1.93 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Flavonoids |
| NP Class | Flavanones |
| Chemical Superclass | Phenylpropanoids and polyketides |
| Chemical Class | Flavonoids |
| Chemical Subclass | Flavonoid glycosides |
Reported in GR-MAPs Plants
| Glycyrrhiza glabra | as “Glycyrrhiza glabra” 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.