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COCONUT Compound

Gancaonin I

CNP0131503.0 · C21H22O5 · View on COCONUT ↗

2D Structure

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Identifiers

NameGancaonin I
IUPAC Name4-[4,6-dimethoxy-5-(3-methylbut-2-enyl)benzofuran-2-yl]benzene-1,3-diol
COCONUT IDCNP0131503.0
CAS126716-36-7
InChIKeyDKVBYQAVNNRVNN-UHFFFAOYSA-N
InChIInChI=1S/C21H22O5/c1-12(2)5-7-15-18(24-3)11-20-16(21(15)25-4)10-19(26-20)14-8-6-13(22)9-17(14)23/h5-6,8-11,22-23H,7H2,1-4H3
SMILESCOC1=CC2=C(C=C(C3=CC=C(O)C=C3O)O2)C(OC)=C1CC=C(C)C

Properties

Molecular FormulaC21H22O5
Molecular Weight354.40
Exact Mass354.14672
Log P (ALogP)5.04
TPSA72.06
H-Bond Donors / Acceptors2 / 5
Rotatable Bonds5
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.63
NP-likeness1.72

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassIsoflavonoids
NP Class2-arylbenzofurans
Chemical SuperclassPhenylpropanoids and polyketides
Chemical Class2-arylbenzofuran flavonoids
Chemical Subclass2-arylbenzofuran flavonoids

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (8)

  1. 10.1002/CHIN.200414234
  2. 10.1016/J.BMCL.2003.09.052
  3. 10.1016/S0024-3205(02)01864-7
  4. 10.1021/NP2004775
  5. 10.1021/acs.jnatprod.5b00877
  6. 10.1021/acs.jnatprod.9b00262
  7. 10.1021/np2004775
  8. 10.3987/COM-89-4998

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.