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COCONUT Compound
(+)-Catechin 3-O-glucose
CNP0203745.3 · C21H24O11 · View on COCONUT ↗
2D Structure
Identifiers
| Name | (+)-Catechin 3-O-glucose |
|---|---|
| IUPAC Name | (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol |
| COCONUT ID | CNP0203745.3 |
| InChIKey | YOVYWMDLYSJYPO-ABFXUVFHSA-N |
| InChI | InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5,15-29H,6-7H2/t15-,16+,17+,18-,19+,20+,21+/m0/s1 |
| SMILES | OC[C@H]1O[C@@H](O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O |
Properties
| Molecular Formula | C21H24O11 |
|---|---|
| Molecular Weight | 452.41 |
| Exact Mass | 452.13186 |
| Log P (ALogP) | -0.63 |
| TPSA | 189.53 |
| H-Bond Donors / Acceptors | 8 / 11 |
| Rotatable Bonds | 4 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.28 |
| NP-likeness | 2.42 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Flavonoids |
| NP Class | Flavan-3-ols |
| 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 (4)
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.