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(+)-alpha-Muurolene

PubChem CID: 12306049

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Compound Synonyms a-muuroladiene, (+)-alpha-muurolene, 17627-24-6, Naphthalene,1,2,4a,5,6,8a-, .alpha.-Muurolene, (1R,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene, alpha-muuroladiene, DTXSID80275971, CHEBI:192740, QMAYBMKBYCGXDH-QLFBSQMISA-N, DTXSID601020738, Q63398997, 1-Isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene, (1S,4aS,8aR)-, rel-(1R,4aR,8aS)-1,2,4a,5,6,8a-Hexahydro-4,7-dimethyl-1-(1-methylethyl)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 C1CCC2CCCCC2C1
Np Classifier Class Cadinane sesquiterpenoids
Deep Smiles CC=C[C@H][C@@H]CC6))C=CC[C@@H]6CC)C)))))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2CCCCC2C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 293.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (1R,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.1
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C1=CC2CCC=CC2CC1
Prediction Swissadme 0.0
Inchi Key QMAYBMKBYCGXDH-QLFBSQMISA-N
Silicos It Class Soluble
Fcsp3 0.7333333333333333
Logs -5.788
Rotatable Bond Count 1.0
Logd 5.131
Synonyms 1ξ,6ξ,7ξ-cadina-4,9-diene, α- muurolene+, α-muuralene, α-muurolene/aristolene, α-muurrolene
Esol Class Soluble
Functional Groups CC(C)=CC, CC=C(C)C
Compound Name (+)-alpha-Muurolene
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 -3.6114134
Inchi InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m1/s1
Smiles CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids