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(1aR,3aS,7bS)-1,1,3a,7-Tetramethyl-1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene

PubChem CID: 101596917

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Compound Synonyms beta-Maaliene, 489-29-2, I(2)-Maaliene, CHEBI:132831, DTXSID001318559, (1aR,3aS,7bS)-1,1,3a,7-Tetramethyl-1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene, HY-N11972, DA-51068, CS-0890200, G89119, Q67879726, (1aR,3aS,7bS)-1,1,3a,7-tetramethyl-2,3,4,5,6,7b-hexahydro-1aH-cyclopropa[a]naphthalene
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1CC12
Np Classifier Class Cycloeudesmane sesquiterpenoids
Deep Smiles CC=C[C@H][C@H]C3C)C))CC[C@@]6CCC%10)))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1CC12
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 334.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (1aR,3aS,7bS)-1,1,3a,7-tetramethyl-2,3,4,5,6,7b-hexahydro-1aH-cyclopropa[a]naphthalene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.4
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C1=C2C(CCC1)CCC1CC21
Prediction Swissadme 0.0
Inchi Key UPGLJTCDRBIZKP-KYOSRNDESA-N
Silicos It Class Soluble
Fcsp3 0.8666666666666667
Logs -5.015
Rotatable Bond Count 0.0
Logd 4.36
Synonyms beta maaleine, beta maaliene, beta-maaliene, β-maaliene
Esol Class Soluble
Functional Groups CC(C)=C(C)C
Compound Name (1aR,3aS,7bS)-1,1,3a,7-Tetramethyl-1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene
Prediction Hob Swissadme 0.0
Exact Mass 204.188
Formal Charge 0.0
Monoisotopic Mass 204.188
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 204.35
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.8790134
Inchi InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h11,13H,5-9H2,1-4H3/t11-,13-,15+/m1/s1
Smiles CC1=C2[C@H]3[C@H](C3(C)C)CC[C@@]2(CCC1)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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  • 2. Outgoing r'ship FOUND_IN to/from Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Arctium Lappa (Plant) Rel Props:Reference:https://doi.org/10.22034/ijps.2018.88539.1447
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Cina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Artemisia Monosperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Artemisia Pallens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 8. Outgoing r'ship FOUND_IN to/from Cordia Cylindrostachya (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1990.9697864
  • 9. Outgoing r'ship FOUND_IN to/from Coreopsis Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Cymbopogon Jwarancusa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1509023
  • 11. Outgoing r'ship FOUND_IN to/from Cyperus Articulatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699179
  • 12. Outgoing r'ship FOUND_IN to/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Dysphania Botrys (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643608
  • 14. Outgoing r'ship FOUND_IN to/from Erigeron Bonariensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699871
  • 15. Outgoing r'ship FOUND_IN to/from Erigeron Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698802
  • 16. Outgoing r'ship FOUND_IN to/from Garcinia Atroviridis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3118
  • 17. Outgoing r'ship FOUND_IN to/from Gliricidia Sepium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1008231
  • 18. Outgoing r'ship FOUND_IN to/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Goniothalamus Wightii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958563
  • 20. Outgoing r'ship FOUND_IN to/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730030104
  • 22. Outgoing r'ship FOUND_IN to/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643921
  • 23. Outgoing r'ship FOUND_IN to/from Nardostachys Jatamansi (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042053
  • 24. Outgoing r'ship FOUND_IN to/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Piper Wallichii (Plant) Rel Props:Reference:ISBN:9788185042138
  • 28. Outgoing r'ship FOUND_IN to/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643360
  • 29. Outgoing r'ship FOUND_IN to/from Rosa Centifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643360
  • 30. Outgoing r'ship FOUND_IN to/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Valeriana Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536
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