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COCONUT Compound
(2~{R})-2-(3,4-dihydroxyphenyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2~{H}-chromene-3,5,7-triol
CNP0251604.1 · C21H22O12 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2~{R})-2-(3,4-dihydroxyphenyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2~{H}-chromene-3,5,7-triol |
|---|---|
| COCONUT ID | CNP0251604.1 |
| InChIKey | RXPYKLZHZIKLDB-QQMLUMPXSA-N |
| InChI | InChI=1S/C21H22O12/c22-6-13-15(27)16(28)17(29)21(32-13)33-20-14-11(26)4-8(23)5-12(14)31-19(18(20)30)7-1-2-9(24)10(25)3-7/h1-5,13,15-17,19,21-30H,6H2/t13-,15-,16+,17-,19-,21+/m1/s1 |
| SMILES | OC[C@H]1O[C@@H](OC2=C(O)[C@@H](C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C23)[C@H](O)[C@@H](O)[C@@H]1O |
Properties
| Molecular Formula | C21H22O12 |
|---|---|
| Molecular Weight | 466.40 |
| Exact Mass | 466.11113 |
| Log P (ALogP) | -0.31 |
| TPSA | 209.76 |
| H-Bond Donors / Acceptors | 9 / 12 |
| Rotatable Bonds | 4 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.27 |
| NP-likeness | 1.90 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Flavonoids |
| NP Class | Anthocyanidins |
| 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.