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COCONUT Compound
Kaempferol 3-O-rhamnosyl-rhamnosyl-glucoside
CNP0197030.3 · C33H40O19 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Kaempferol 3-O-rhamnosyl-rhamnosyl-glucoside |
|---|---|
| IUPAC Name | 3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-methyl-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| COCONUT ID | CNP0197030.3 |
| InChIKey | WQRYALSJYYLFRY-YBDKOUSASA-N |
| InChI | InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)52-30-25(43)20(38)11(2)48-33(30)46-9-17-21(39)24(42)27(45)32(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24-,25+,26+,27+,30+,31-,32-,33+/m0/s1 |
| SMILES | C[C@@H]1O[C@@H](O[C@H]2[C@H](OC[C@H]3O[C@@H](OC4=C(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C4=O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O |
Properties
| Molecular Formula | C33H40O19 |
|---|---|
| Molecular Weight | 740.66 |
| Exact Mass | 740.21638 |
| Log P (ALogP) | -2.54 |
| TPSA | 308.12 |
| H-Bond Donors / Acceptors | 11 / 19 |
| Rotatable Bonds | 8 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.11 |
| NP-likeness | 1.84 |
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
| Rosmarinus officinalis | as “Rosmarinus officinalis” in COCONUT |
|---|---|
| Salvia officinalis | as “Salvia officinalis” in COCONUT |
References (3)
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.