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COCONUT Compound
29125-80-2
CNP0301186.3 · C27H30O17 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 29125-80-2 |
|---|---|
| IUPAC Name | 5,7-dihydroxy-2-[3-hydroxy-4-[(3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-[(3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one |
| COCONUT ID | CNP0301186.3 |
| InChIKey | RPVIQWDFJPYNJM-KBGHMCAJSA-N |
| InChI | InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26?,27?/m1/s1 |
| SMILES | O=C1C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C2=CC=C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(O)=C12 |
Properties
| Molecular Formula | C27H30O17 |
|---|---|
| Molecular Weight | 626.52 |
| Exact Mass | 626.14830 |
| Log P (ALogP) | -3.07 |
| TPSA | 289.66 |
| H-Bond Donors / Acceptors | 11 / 17 |
| Rotatable Bonds | 7 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.12 |
| NP-likeness | 1.64 |
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
| Hibiscus rosa-sinensis | as “Hibiscus rosa-sinensis” 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.