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COCONUT Compound
Licorice glycoside D2
CNP0161351.2 · C35H36O15 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Licorice glycoside D2 |
|---|---|
| IUPAC Name | [(4~{S},5~{S})-5-[(2~{S},4~{S},5~{S})-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2~{S})-7-hydroxy-4-oxo-chroman-2-yl]phenoxy]tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate |
| COCONUT ID | CNP0161351.2 |
| InChIKey | KDXWZGOCBQGWEB-QZWSAEFYSA-N |
| InChI | InChI=1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+/t25-,27?,29+,30-,31?,32+,33+,34-,35?/m0/s1 |
| SMILES | O=C(/C=C/C1=CC=C(O)C=C1)OCC1(O)CO[C@@H](OC2[C@H](OC3=CC=C([C@@H]4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)[C@@H](O)[C@@H]2O)[C@H]1O |
Properties
| Molecular Formula | C35H36O15 |
|---|---|
| Molecular Weight | 696.66 |
| Exact Mass | 696.20542 |
| Log P (ALogP) | 0.71 |
| TPSA | 231.13 |
| H-Bond Donors / Acceptors | 7 / 15 |
| Rotatable Bonds | 10 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.11 |
| NP-likeness | 1.90 |
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.