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COCONUT Compound

KAEMPFEROL-3-O-RUTINOSIDE

CNP0222584.3 · C27H30O15 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameKAEMPFEROL-3-O-RUTINOSIDE
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
COCONUT IDCNP0222584.3
InChIKeyRTATXGUCZHCSNG-WLPGYADJSA-N
InChIInChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,18-,20+,21+,22+,23-,26+,27+/m1/s1
SMILESC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

Properties

Molecular FormulaC27H30O15
Molecular Weight594.52
Exact Mass594.15847
Log P (ALogP)-1.39
TPSA249.20
H-Bond Donors / Acceptors9 / 15
Rotatable Bonds6
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.16
NP-likeness1.94

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavonols
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassFlavonoid glycosides

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT

References (5)

  1. 10.1002/HLCA.200900230
  2. 10.1016/J.BSE.2006.03.001
  3. 10.1016/J.PHYTOL.2013.10.006
  4. 10.1021/NP50050A047
  5. 10.1021/np50050a047

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.