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Cyclosativene

PubChem CID: 519960

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Compound Synonyms cyclosativene, (+)-Cyclosativene, 22469-52-9, 1,2,4-Metheno-1H-indene, octahydro-1,7a-dimethyl-5-(1-methylethyl)-, [1S-(1.alpha.,2.alpha.,3a.beta.,4.alpha.,5.alpha.,7a.beta.,8S*)]-, (1S,2S,3aR,4R,5S,7aS,8R)-5-Isopropyl-1,7a-dimethyloctahydro-1H-1,2,4-(epimethanetriyl)indene, 1,2,4-Metheno-1H-indene, octahydro-1,7a-dimethyl-5-(1-methylethyl)-, (1S,2S,3aR,4R,5S,7aS,8R)-, 1,2.alpha.,4-Methenoindan, 3a.beta.,4.beta.,5,6,7,7a-hexahydro-5.alpha.-isopropyl-1.beta.,7a.beta.-dimethyl-, 1,2-dimethyl-8-propan-2-yltetracyclo(4.4.0.02,4.03,7)decane, 1,2-dimethyl-8-propan-2-yltetracyclo[4.4.0.02,4.03,7]decane, 1,2-dimethyl-8-(propan-2-yl)tetracyclo[4.4.0.0?,?.0?,?]decane, 1,2,4-Metheno-1H-indene, octahydro-1,7a-dimethyl-5-(1-methylethyl)-, (1S-(1alpha,2alpha,3abeta,4alpha,5alpha,7abeta,8S*))-, 1,2alpha,4-Methenoindan, 3abeta,4beta,5,6,7,7a-hexahydro-5alpha-isopropyl-1beta,7abeta-dimethyl-
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 C1CC2C3CC4C2C4C3C1
Np Classifier Class Sativane sesquiterpenoids
Deep Smiles CCCCCCCC6CCC63C))C5)))))C)))))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CC2C3CC4C2C4C3C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 331.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1,2-dimethyl-8-propan-2-yltetracyclo[4.4.0.02,4.03,7]decane
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.9
Gsk 4 400 Rule True
Molecular Formula C15H24
Scaffold Graph Node Bond Level C1CC2C3CC4C2C4C3C1
Prediction Swissadme 0.0
Inchi Key XBWACJDEQIZTPR-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs -5.283
Rotatable Bond Count 1.0
Logd 4.508
Synonyms (+ )-cyclosativene, (+)-cyclosativene, cyclo sativene, cyclosativene, cyclosativene(1,2,4-metheno-1h-indene,octahydro-1,7a-dimethyl-5-
Esol Class Moderately soluble
Compound Name Cyclosativene
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 7.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.1091134
Inchi InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3
Smiles CC(C)C1CCC2(C3C1C4C2(C4C3)C)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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  • 40. Outgoing r'ship FOUND_IN to/from Nigella Sativa (Plant) Rel Props:Reference:ISBN:9770972795006
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  • 46. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128
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  • 49. Outgoing r'ship FOUND_IN to/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 53. Outgoing r'ship FOUND_IN to/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1095
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  • 56. Outgoing r'ship FOUND_IN to/from Rhaponticum Repens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1568
  • 57. Outgoing r'ship FOUND_IN to/from Solidago Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644103
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