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Thujopsene

PubChem CID: 442402

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Compound Synonyms Thujopsene, (-)-Thujopsene, 470-40-6, (-)-Thujopsen, WIDDRENE, Thujopsene, (-)-, Thujopsen, Sesquichamene, (-)-widdrene, UNII-E116U47P7N, cis-(-)-Thujopsene, E116U47P7N, THUJOPSENE [MI], EINECS 207-426-8, NSC 44707, cis-Thujopsene, CHEBI:9578, NSC-44707, (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene, Cyclopropa(d)naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-, (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene, CYCLOPROPA(D)NAPHTHALENE, 1,1A,4,4A,5,6,7,8-OCTAHYDRO-2,4A,8,8-TETRAMETHYL-, (1AS-(1A.ALPHA.,4A.BETA.,8AR*))-, Cyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-, Cyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, [1aS-(1a.alpha.,4a.beta.,8aR*)]-, (1S,6S,10S)-2,2,6,9-Tetramethyltricyclo(8.1.0.0(1.6))undec-8-ene, (1S,6S,10S)-2,2,6,9-Tetramethyltricyclo[8.1.0.0(1.6)]undec-8-ene, (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa(d)naphthalene, (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1H,1aH,4H,4aH,5H,6H,7H,8H-cyclopropa(e)naphthalene, (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1H,1aH,4H,4aH,5H,6H,7H,8H-cyclopropa[e]naphthalene, Cyclopropa(d)naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-(-)-, Cyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-(-)-, CHEBI:61736, WXQGPFZDVCRBME-QEJZJMRPSA-N, AKOS015914102, LMPR0103860001, (-)-Thujopsene, >=97.0% (GC), Cyclopropa(d)naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS-(1aalpha,4abeta,8aR*))-, FT171510, C09740, Q15269711, (1AS-(1aalpha,4abeta,8aR*))-1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethylcyclopropa(d)naphthalene, 207-426-8
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 C1CCC23CC2CCCC3C1
Np Classifier Class Thujopsane sesquiterpenoids
Deep Smiles CC=CC[C@][C@@][C@H]6C3))CC)C)CCC6)))))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC23CC2CCCC3C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 336.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.8
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C1=CC2CC23CCCCC3C1
Prediction Swissadme 0.0
Inchi Key WXQGPFZDVCRBME-QEJZJMRPSA-N
Silicos It Class Soluble
Fcsp3 0.8666666666666667
Logs -4.84
Rotatable Bond Count 0.0
Logd 3.837
Synonyms cis-thujopsene, thoujopsene, thujopsene, thujopsene (widdrene)
Esol Class Moderately soluble
Functional Groups CC=C(C)C
Compound Name Thujopsene
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 -4.1058134
Inchi InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1
Smiles CC1=CC[C@@]2(CCCC([C@]23[C@H]1C3)(C)C)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids