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COCONUT Compound
quercetin 3-O-(3',6"-O-di-p-coumaroyl)-glucoside
CNP0189360.1 · C39H32O16 · View on COCONUT ↗
2D Structure
Identifiers
| Name | quercetin 3-O-(3',6"-O-di-p-coumaroyl)-glucoside |
|---|---|
| IUPAC Name | [(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,5-dihydroxy-4-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate |
| COCONUT ID | CNP0189360.1 |
| InChIKey | RMWPNUYFHAPTBJ-NRDVXICOSA-N |
| InChI | InChI=1S/C39H32O16/c40-22-8-1-19(2-9-22)5-13-30(46)51-18-29-33(48)37(54-31(47)14-6-20-3-10-23(41)11-4-20)35(50)39(53-29)55-38-34(49)32-27(45)16-24(42)17-28(32)52-36(38)21-7-12-25(43)26(44)15-21/h1-17,29,33,35,37,39-45,48,50H,18H2/b13-5+,14-6+/t29-,33-,35-,37+,39+/m1/s1 |
| SMILES | O=C(/C=C/C1=CC=C(O)C=C1)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O |
Properties
| Molecular Formula | C39H32O16 |
|---|---|
| Molecular Weight | 756.67 |
| Exact Mass | 756.16903 |
| Log P (ALogP) | 3.40 |
| TPSA | 263.11 |
| H-Bond Donors / Acceptors | 8 / 16 |
| Rotatable Bonds | 10 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.06 |
| NP-likeness | 1.55 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Flavonoids |
| NP Class | Flavonols |
| Chemical Superclass | Phenylpropanoids and polyketides |
| Chemical Class | Flavonoids |
| Chemical Subclass | Flavonoid glycosides |
Reported in GR-MAPs Plants
| Ocimum sanctum | as “Ocimum tenuiflorum” in COCONUT |
|---|---|
| Ocimum tenuiflorum | as “Ocimum tenuiflorum” 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.