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COCONUT Compound

CNP0402035.2

CNP0402035.2 · C10H12O · View on COCONUT ↗

2D Structure

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Identifiers

COCONUT IDCNP0402035.2
InChIKeyRUVINXPYWBROJD-ARJAWSKDSA-N
InChIInChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3-
SMILESC/C=C\C1=CC=C(OC)C=C1

Properties

Molecular FormulaC10H12O
Molecular Weight148.20
Exact Mass148.08882
Log P (ALogP)2.73
TPSA9.23
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.63
NP-likeness0.35

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylpropanoids (C6-C3)
NP ClassCinnamic acids and derivatives
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Ocimum basilicum as “Ocimum basilicum” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Mentha piperita as “Mentha X piperita” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT
Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (17)

  1. 10.1002/FFJ.2730060305
  2. 10.1002/ffj.2730060305
  3. 10.1007/BF00629778
  4. 10.1007/BF02236436
  5. 10.1016/S0031-9422(98)00022-3
  6. 10.1021/JF60214A042
  7. 10.1021/NP50008A001
  8. 10.1021/NP50011A018
  9. 10.1055/S-2006-959542
  10. 10.1080/10412905.1990.9697830
  11. 10.1080/10412905.1991.9697991
  12. 10.1080/10412905.1992.9698137
  13. 10.1080/10412905.1993.9698261
  14. 10.1080/10412905.1995.9698514
  15. 10.1089/JMF.2008.0327
  16. 10.21608/ZJPS.1993.187363
  17. 10.5650/jos.62.665

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.