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COCONUT Compound
Luteolin-5-O-beta-rutinoside
CNP0313379.1 · C27H30O15 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Luteolin-5-O-beta-rutinoside |
|---|---|
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one |
| COCONUT ID | CNP0313379.1 |
| CAS | 140380-87-6 |
| InChIKey | VMSNOYODYWRTOP-FOBVWLSUSA-N |
| InChI | InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)41-17-6-11(28)5-16-19(17)14(31)7-15(40-16)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 |
| SMILES | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C(O)=C3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
Properties
| Molecular Formula | C27H30O15 |
|---|---|
| Molecular Weight | 594.52 |
| Exact Mass | 594.15847 |
| Log P (ALogP) | -1.39 |
| TPSA | 249.20 |
| H-Bond Donors / Acceptors | 9 / 15 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.15 |
| NP-likeness | 1.98 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Flavonoids |
| NP Class | Flavones |
| Chemical Superclass | Phenylpropanoids and polyketides |
| Chemical Class | Flavonoids |
| Chemical Subclass | Flavonoid glycosides |
Reported in GR-MAPs Plants
| Salvia officinalis | as “Salvia officinalis” 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.