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Cubebol

PubChem CID: 11276107

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Compound Synonyms cubebol, cubeb camphor, (-)-cubebol, 23445-02-5, FEMA No. 4497, UNII-9C9ZTS2B3U, 9C9ZTS2B3U, CHEBI:63446, DTXSID90177997, (1R,4S,5R,6R,7S,10R)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]decan-4-ol, 1H-Cyclopenta(1,3)cyclopropa(1,2)benzen-3-ol, octahydro-3,7-dimethyl-4-(1-methylethyl)-, (3S,3aR,3bR,4S,7R,7aR)-, (-)-(1R,4S,5R,6R,7S,10R)-7-isopropyl-4,10-dimethyl-tricyclo[4.4.0.0(1,5)]decan-4-ol, (1R,4S,5R,6R,7S,10R)-7-isopropyl-4,10-dimethyl-tricyclo[4.4.0.0(1,5)]decan-4-ol, (3S,3aR,3bR,4S,7R,7aR)-3,7-dimethyl-4-(propan-2-yl)octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol, 1H-Cyclopenta(1,3)cyclopropa(1,2)benzen-3-ol, 2,3,3aalpha,3balpha,4,5,6,7-octahydro-4alpha-isopropyl-3beta,7betadimethyl-, (-)-, 1H-Cyclopenta(1,3)cyclopropa(1,2)benzen-3-ol, octahydro-3,7-dimethyl-4-(1-methylethyl)-, (3S-(3alpha,3abeta,3balpha,4alpha,7beta,7aS*))-, (1R,4S,5R,6R,7S,10R)-4,10-Dimethyl-7-isopropyltricyclo[4.4.0.01,5]decane-4-ol, 1H-CYCLOPENTA(1,3)CYCLOPROPA(1,2)BENZEN-3-OL, 2,3,3A.ALPHA.,3B.ALPHA.,4,5,6,7-OCTAHYDRO-4.ALPHA.-ISOPROPYL-3.BETA.,7.BETA-DIMETHYL-, (-)-, 1H-CYCLOPENTA(1,3)CYCLOPROPA(1,2)BENZEN-3-OL, OCTAHYDRO-3,7-DIMETHYL-4-(1-METHYLETHYL)-, (3S-(3.ALPHA.,3A.BETA.,3B.ALPHA.,4.ALPHA.,7.BETA.,7AS*))-, (1R,4S,5R,6R,7S,10R)-4,10-dimethyl-7-propan-2-yltricyclo(4.4.0.01,5)decan-4-ol, (1R,4S,5R,6R,7S,10R)-7-Isopropyl-4,10-dimethyl-tricyclo(4.4.0.0(1,5))decan-4-ol, (4R,5S,6S,7R,10S)-4,10-dimethyl-7-propan-2-yltricyclo(4.4.0.01,5)decan-4-ol, (4R,5S,6S,7R,10S)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]decan-4-ol, (-)-(1R,4S,5R,6R,7S,10R)-7-Isopropyl-4,10-dimethyl-tricyclo(4.4.0.0(1,5))decan-4-ol, (3S,3aR,3bR,4S,7R,7aR)-3,7-dimethyl-4-(propan-2-yl)octahydro-1H-cyclopenta(1,3)cyclopropa(1,2)benzen-3-ol, SCHEMBL246610, DTXCID50100488, Q726875, 1H-CYCLOPENTA(1,3)CYCLOPROPA(1,2)BENZEN-3-OL, 2,3,3AALPHA,3BALPHA,4,5,6,7-OCTAHYDRO-4ALPHA-ISOPROPYL-3BETA,7.BETA-DIMETHYL-, (-)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC23CCCC2C3C1
Np Classifier Class Cubebane sesquiterpenoids
Deep Smiles CC[C@@H]CC[C@H][C@][C@H]6[C@H]3[C@@]C)O)CC6))))))C)))))C
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC23CCCC2C3C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 311.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (1R,4S,5R,6R,7S,10R)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]decan-4-ol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.9
Gsk 4 400 Rule True
Molecular Formula C15H26O
Scaffold Graph Node Bond Level C1CCC23CCCC2C3C1
Prediction Swissadme 0.0
Inchi Key KONGRWVLXLWGDV-BYGOPZEFSA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs -4.103
Rotatable Bond Count 1.0
Logd 3.922
Synonyms cubeb-camphor, cubebol, cubebol*, cubedol
Esol Class Soluble
Functional Groups CO
Compound Name Cubebol
Prediction Hob Swissadme 0.0
Exact Mass 222.198
Formal Charge 0.0
Monoisotopic Mass 222.198
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 222.37
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.6223063999999994
Inchi InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1
Smiles C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2[C@@](CC3)(C)O)C(C)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids