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7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene

PubChem CID: 519361

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Compound Synonyms BETA-SELINENE, 7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene, (5xi,7xi,10xi)-eudesma-4(14),11-diene, Selina-4(14),11-diene, Eudesma-4(14),11-diene, 19069-44-4, 17066-67-0, .beta.-Eudesmene, 4a-methyl-1-methylene-7-(prop-1-en-2-yl)decahydronaphthalene, (5xi,7xi,10xi)-eudesma-4(14),11-diene 4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene, (+)-.beta.-Selinene, b-Selinene, Cyperene II, Selina-4(10),11-diene, CHEBI:49271, DTXSID50864730, YOVSPTNQHMDJAG-UHFFFAOYSA-N, 7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene-, (4aR-(4a.alpha.,7.alpha.,8a.beta.))-, SAA06667, LMPR0103190009, Q27121582, Naphthalene, decahydro-7-isopropenyl-4a-methyl-1-methylene-, 8a-methyl-5-methylene-3-(1-methylethenyl)decahydronaphthalene, 4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene
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 CC1CCCC2CCCCC12
Np Classifier Class Eudesmane sesquiterpenoids
Deep Smiles C=CCCCCC6CCCC6))C=C)C)))))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Description Constituent of celery oiland is) also from Cyperus rotundus (nutgrass) and Humulus lupulus (hops). beta-Selinene is found in many foods, some of which are safflower, star anise, chinese cinnamon, and allspice.
Scaffold Graph Node Level CC1CCCC2CCCCC12
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 286.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
Prediction Hob 0.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.4
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C=C1CCCC2CCCCC12
Prediction Swissadme 0.0
Inchi Key YOVSPTNQHMDJAG-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.7333333333333333
Logs -5.063
Rotatable Bond Count 1.0
Logd 4.278
Synonyms (+)-&beta, -Selinene, (+)-beta-Selinene, &beta, -Eudesmene, &beta, -Selinene, 7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene, b-Selinene, beta-Eudesmene, Cyperene II, Eudesma-4(14),11-diene, Selina-4(10),11-diene, Selina-4(14),11-diene, Β-selinene, eudesma-4(14),11-diene, selina-4(14),11-diene, §-selinene
Substituent Name Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid, Polycyclic hydrocarbon, Cyclic olefin, Olefin, Hydrocarbon, Aliphatic homopolycyclic compound
Esol Class Moderately soluble
Functional Groups C=C(C)C
Compound Name 7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene
Kingdom Organic compounds
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
Molecular Framework Aliphatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -4.4682134
Inchi InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3
Smiles CC(=C)C1CCC2(CCCC(=C)C2C1)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
Np Classifier Superclass Sesquiterpenoids