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COCONUT Compound

Scopolin

CNP0344517.1 · C16H18O9 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameScopolin
IUPAC Name6-methoxy-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
COCONUT IDCNP0344517.1
CAS531-44-2
InChIKeySGTCGCCQZOUMJJ-YMILTQATSA-N
InChIInChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
SMILESCOC1=CC2=C(C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)C=C2

Properties

Molecular FormulaC16H18O9
Molecular Weight354.31
Exact Mass354.09508
Log P (ALogP)-1.02
TPSA138.82
H-Bond Donors / Acceptors4 / 9
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness1.74

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassCoumarins
NP ClassSimple coumarins
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassCoumarins and derivatives
Chemical SubclassCoumarin glycosides

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana Tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Artemisia annua as “Artemisia Annua” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT

References (78)

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Showing 40 of 78. See all references on 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.