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COCONUT Compound
[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] (~{E})-3-(3-hydroxyphenyl)prop-2-enoate
CNP0280280.1 · C30H26O14 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | [(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] (~{E})-3-(3-hydroxyphenyl)prop-2-enoate |
|---|---|
| COCONUT ID | CNP0280280.1 |
| InChIKey | MUESDCGQEZPHAM-VORNLAKCSA-N |
| InChI | InChI=1S/C30H26O14/c31-12-21-24(38)28(43-22(37)7-4-13-2-1-3-15(32)8-13)26(40)30(42-21)44-29-25(39)23-19(36)10-16(33)11-20(23)41-27(29)14-5-6-17(34)18(35)9-14/h1-11,21,24,26,28,30-36,38,40H,12H2/b7-4+/t21-,24-,26-,28+,30+/m1/s1 |
| SMILES | O=C(/C=C/C1=CC=CC(O)=C1)O[C@@H]1[C@@H](O)[C@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](CO)[C@H]1O |
Properties
| Molecular Formula | C30H26O14 |
|---|---|
| Molecular Weight | 610.52 |
| Exact Mass | 610.13226 |
| Log P (ALogP) | 1.43 |
| TPSA | 236.81 |
| H-Bond Donors / Acceptors | 8 / 14 |
| Rotatable Bonds | 7 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.08 |
| NP-likeness | 1.91 |
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.