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Isoaromadendrene epoxide

PubChem CID: 534398

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Compound Synonyms Isoaromadendrene epoxide, 2,7,7,10-tetramethyl-3-oxatetracyclo(7.3.0.02,4.06,8)dodecane, 2,7,7,10-tetramethyl-3-oxatetracyclo[7.3.0.02,4.06,8]dodecane, 1,3b,6,6-Tetramethyldecahydro-1H-cyclopropa[7,8]azuleno[4,5-b]oxirene, Q67879937, 1,3b,6,6-Tetramethyldecahydro-1H-cyclopropa[7,8]azuleno[4,5-b]oxirene #, 499134-59-7
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 12.5
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2C3CC3CC3CC3C2C1
Np Classifier Class Aromadendrane sesquiterpenoids
Deep Smiles CCCCCC5CCC3C)C))CCC7C)O3
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CC2C3CC3CC3OC3C2C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 347.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2,7,7,10-tetramethyl-3-oxatetracyclo[7.3.0.02,4.06,8]dodecane
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.8
Gsk 4 400 Rule True
Molecular Formula C15H24O
Scaffold Graph Node Bond Level C1CC2C3CC3CC3OC3C2C1
Prediction Swissadme 0.0
Inchi Key GLKQAHXBJLGAFT-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs -4.921
Rotatable Bond Count 0.0
Logd 4.181
Synonyms (iso)-aromadendrene epoxide, iso aromadendrene epoxide, iso-aromadendrene epoxide, isoaromadendrene epoxide
Esol Class Soluble
Functional Groups CC1OC1(C)C
Compound Name Isoaromadendrene epoxide
Prediction Hob Swissadme 0.0
Exact Mass 220.183
Formal Charge 0.0
Monoisotopic Mass 220.183
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 220.35
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.5750071999999995
Inchi InChI=1S/C15H24O/c1-8-5-6-9-12(8)13-10(14(13,2)3)7-11-15(9,4)16-11/h8-13H,5-7H2,1-4H3
Smiles CC1CCC2C1C3C(C3(C)C)CC4C2(O4)C
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Achillea Santolina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1362998
  • 3. Outgoing r'ship FOUND_IN to/from Aegle Marmelos (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1308276
  • 4. Outgoing r'ship FOUND_IN to/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Arctium Lappa (Plant) Rel Props:Reference:https://doi.org/10.4103/1687-4315.124036
  • 7. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Carya Illinoinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1409655
  • 11. Outgoing r'ship FOUND_IN to/from Chamaecyparis Pisifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Chrysanthemum Zawadskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643644
  • 18. Outgoing r'ship FOUND_IN to/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.692910
  • 20. Outgoing r'ship FOUND_IN to/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935068
  • 21. Outgoing r'ship FOUND_IN to/from Mentha Rotundifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854507
  • 22. Outgoing r'ship FOUND_IN to/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678
  • 23. Outgoing r'ship FOUND_IN to/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643601
  • 24. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1321504
  • 26. Outgoing r'ship FOUND_IN to/from Piper Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699217
  • 27. Outgoing r'ship FOUND_IN to/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1095
  • 28. Outgoing r'ship FOUND_IN to/from Pogostemon Cablin (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.862077
  • 29. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.892840
  • 30. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Tetradium Glabrifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.894893
  • 33. Outgoing r'ship FOUND_IN to/from Torilis Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.831575
  • 34. Outgoing r'ship FOUND_IN to/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.767757
  • 35. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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