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(1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene

PubChem CID: 15560278

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Compound Synonyms (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene, MBIPADCEHSKJDQ-PBOSXPJTSA-N, HY-114373, CS-0084456, 1H-Cyclopropa[a]naphthalene, 1a,2,3,5,6,7a,7b-octahydro-1,1,7,7a-tetramethyl-, 1aR-1a.alpha.,7.alpha.,7a.alpha.,7b.beta.
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 Aristolane sesquiterpenoids, Aromadendrane sesquiterpenoids
Deep Smiles C[C@@H]CCC=C[C@@]6C)[C@H][C@H]C3C)C))CC6
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 323.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.7
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C1=C2CCC3CC3C2CCC1
Prediction Swissadme 0.0
Inchi Key MBIPADCEHSKJDQ-PBOSXPJTSA-N
Silicos It Class Soluble
Fcsp3 0.8666666666666667
Logs -5.575
Rotatable Bond Count 0.0
Logd 4.746
Synonyms calarene, calarene (9-aristolene,(25%), β-gurjunene, 75%), calarene (= -gurjunene), calarene (=β-gurjunene), calarene (syn. β-gurjunene), calarene*, β-gurjunene (= calarene), β-gurjunene =1(10)-aristolene*
Esol Class Moderately soluble
Functional Groups CC=C(C)C
Compound Name (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-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 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.0428134
Inchi InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3/t10-,12-,13+,15+/m1/s1
Smiles C[C@@H]1CCC=C2[C@]1([C@H]3[C@H](C3(C)C)CC2)C
Nring 3.0
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 Acca Sellowiana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698719
  • 2. Outgoing r'ship FOUND_IN to/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1238323
  • 3. Outgoing r'ship FOUND_IN to/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163
  • 4. Outgoing r'ship FOUND_IN to/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 7. Outgoing r'ship FOUND_IN to/from Alpinia Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698218
  • 8. Outgoing r'ship FOUND_IN to/from Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Anthemis Cotula (Plant) Rel Props:Reference:ISBN:9788185042145
  • 10. Outgoing r'ship FOUND_IN to/from Antidesma Bunius (Plant) Rel Props:Reference:https://doi.org/10.1007/s10600-017-2231-9
  • 11. Outgoing r'ship FOUND_IN to/from Aristolochia Fontanesii (Plant) Rel Props:Reference:ISBN:9788185042114
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  • 13. Outgoing r'ship FOUND_IN to/from Artemisia Cina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1246
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  • 18. Outgoing r'ship FOUND_IN to/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453
  • 19. Outgoing r'ship FOUND_IN to/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697930
  • 20. Outgoing r'ship FOUND_IN to/from Cymbopogon Jwarancusa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1509023
  • 21. Outgoing r'ship FOUND_IN to/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699720
  • 23. Outgoing r'ship FOUND_IN to/from Dipterocarpus Costatus (Plant) Rel Props:Reference:ISBN:9788172363178
  • 24. Outgoing r'ship FOUND_IN to/from Dipterocarpus Turbinatus (Plant) Rel Props:Reference:ISBN:9788172363178
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  • 26. Outgoing r'ship FOUND_IN to/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 32. Outgoing r'ship FOUND_IN to/from Eucalyptus Macarthurii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453
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  • 36. Outgoing r'ship FOUND_IN to/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 44. Outgoing r'ship FOUND_IN to/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<245::aid-ffj819>3.0.co;2-x
  • 45. Outgoing r'ship FOUND_IN to/from Liquidambar Orientalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1370
  • 46. Outgoing r'ship FOUND_IN to/from Liquidambar Styraciflua (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1370
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  • 48. Outgoing r'ship FOUND_IN to/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1261
  • 49. Outgoing r'ship FOUND_IN to/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 50. Outgoing r'ship FOUND_IN to/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 52. Outgoing r'ship FOUND_IN to/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 53. Outgoing r'ship FOUND_IN to/from Neolitsea Zeylanica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698018
  • 54. Outgoing r'ship FOUND_IN to/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 55. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.751057
  • 56. Outgoing r'ship FOUND_IN to/from Ocimum Kilimandscharicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958553
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  • 59. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 60. Outgoing r'ship FOUND_IN to/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 61. Outgoing r'ship FOUND_IN to/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 62. Outgoing r'ship FOUND_IN to/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 63. Outgoing r'ship FOUND_IN to/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 64. Outgoing r'ship FOUND_IN to/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1495108
  • 65. Outgoing r'ship FOUND_IN to/from Pinus Pinaster (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.990
  • 66. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1417746
  • 67. Outgoing r'ship FOUND_IN to/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 68. Outgoing r'ship FOUND_IN to/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.809322
  • 69. Outgoing r'ship FOUND_IN to/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1261
  • 70. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 71. Outgoing r'ship FOUND_IN to/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 72. Outgoing r'ship FOUND_IN to/from Stachys Byzantina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1405744
  • 73. Outgoing r'ship FOUND_IN to/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 74. Outgoing r'ship FOUND_IN to/from Stachys Lavandulifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1405744
  • 75. Outgoing r'ship FOUND_IN to/from Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1275
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  • 77. Outgoing r'ship FOUND_IN to/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698249
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  • 79. Outgoing r'ship FOUND_IN to/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 80. Outgoing r'ship FOUND_IN to/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 81. Outgoing r'ship FOUND_IN to/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 82. Outgoing r'ship FOUND_IN to/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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