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COCONUT Compound

(+)-3-Carene

CNP0174002.2 · C10H16 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(+)-3-Carene
IUPAC Name(1~{S},6~{R})-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
COCONUT IDCNP0174002.2
CAS498-15-7
InChIKeyBQOFWKZOCNGFEC-BDAKNGLRSA-N
InChIInChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1
SMILESCC1=CC[C@@H]2[C@H](C1)C2(C)C

Properties

Molecular FormulaC10H16
Molecular Weight136.24
Exact Mass136.12520
Log P (ALogP)3.00
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.45
NP-likeness2.77

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassCarane monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT

References (33)

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  2. 10.1002/PRAC.19301260101
  3. 10.1007/BF00600857
  4. 10.1007/BF00629870
  5. 10.1007/S10600-009-9210-8
  6. 10.1007/S11418-007-0175-2
  7. 10.1016/0031-9422(81)80025-8
  8. 10.1016/0031-9422(81)85188-6
  9. 10.1016/0031-9422(82)83205-6
  10. 10.1016/0031-9422(96)00119-7
  11. 10.1016/J.FOODCHEM.2015.11.033
  12. 10.1016/J.PHYMED.2007.03.013
  13. 10.1016/J.PHYTOCHEM.2006.04.025
  14. 10.1016/J.PHYTOCHEM.2009.07.031
  15. 10.1016/S0031-9422(00)80325-8
  16. 10.1016/S0031-9422(00)85772-6
  17. 10.1016/S0031-9422(00)85875-6
  18. 10.1016/S0031-9422(97)84397-X
  19. 10.1016/S0031-9422(99)00346-5
  20. 10.1016/S0367-326X(00)00154-4
  21. 10.1021/JO040272A
  22. 10.1021/NP030475E
  23. 10.1023/B:CONC.0000025459.72590.9E
  24. 10.1055/S-0028-1097609
  25. 10.1055/S-0028-1099484
  26. 10.1055/S-0028-1100131
  27. 10.1071/CH9742061
  28. 10.1139/V69-334
  29. 10.3390/MOLECULES200610298
  30. 10.3390/MOLECULES24112053
  31. 10.3390/MOLECULES24234244
  32. 10.3891/ACTA.CHEM.SCAND.15-1003
  33. 10.3891/ACTA.CHEM.SCAND.21-2076

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.