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COCONUT Compound
(2~{R},3~{S})-3,5,7-trihydroxy-2-[4-hydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chroman-4-one
CNP0225912.2 · C21H22O12 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2~{R},3~{S})-3,5,7-trihydroxy-2-[4-hydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chroman-4-one |
|---|---|
| COCONUT ID | CNP0225912.2 |
| InChIKey | CZOXIGOPZRIBJM-CSMLZNMNSA-N |
| InChI | InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-3-7(1-2-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17-26,28-30H,6H2/t13-,15-,17+,18-,19-,20-,21-/m1/s1 |
| SMILES | O=C1C2=C(O)C=C(O)C=C2O[C@H](C2=CC=C(O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)[C@@H]1O |
Properties
| Molecular Formula | C21H22O12 |
|---|---|
| Molecular Weight | 466.40 |
| Exact Mass | 466.11113 |
| Log P (ALogP) | -1.34 |
| TPSA | 206.60 |
| H-Bond Donors / Acceptors | 8 / 12 |
| Rotatable Bonds | 4 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.26 |
| NP-likeness | 2.52 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Flavonoids |
| NP Class | Dihydroflavonols |
| 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 |
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.