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3,7(11)-Eudesmadiene

PubChem CID: 522296

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Compound Synonyms 3,7(11)-Eudesmadiene, 3,7(11)-Selinadiene, seli-3,7(11)-diene, 5,8a-dimethyl-3-propan-2-ylidene-1,2,4,4a,7,8-hexahydronaphthalene, Eudesma-3,7(11)-diene, 6813-21-4, Selina-3,7(11)-dien, seli-3,7 (11)-diene, CHEBI:166668, DTXSID101042898, 4a,8-Dimethyl-2-(1-methylethylidene)-1,2,3,4,4a,5,6,8a-octahydronaphthalene-, (4aR-trans)-, GAA81321, 2-Isopropylidene-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene, 4a,8-dimethyl-2-(propan-2-ylidene)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
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 CC1CCC2CCCCC2C1
Np Classifier Class Eudesmane sesquiterpenoids
Deep Smiles CC=CCCCC6CC=CC)C))CC6)))))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Description Constituent of essential oil of hops (Humulus lupulus). 3,7(11)-Eudesmadiene is found in alcoholic beverages, fats and oils, and ginger.
Scaffold Graph Node Level CC1CCC2CCCCC2C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 315.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5,8a-dimethyl-3-propan-2-ylidene-1,2,4,4a,7,8-hexahydronaphthalene
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.4
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C=C1CCC2CCC=CC2C1
Prediction Swissadme 0.0
Inchi Key WNRBYZQFEBIUGD-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.7333333333333333
Logs -5.157
Rotatable Bond Count 0.0
Logd 4.385
Synonyms 3,7(11)-Selinadiene, Aristolochene, Eudesma-3,7(11)-diene, Selina-3,7(11)-dien, Selina-3,7(11)-diene, 3,7(11)-selinadiene, selina-3(7),11-diene, selina-3,7 (11)-diene, selina-3,7(11 )-diene, selina-3,7(11)-diene, selina-3.7( 1 1)-diene
Substituent Name Sesquiterpenoid, Polycyclic hydrocarbon, Cyclic olefin, Olefin, Hydrocarbon, Aliphatic homopolycyclic compound
Esol Class Soluble
Functional Groups CC(C)=C(C)C, CC=C(C)C
Compound Name 3,7(11)-Eudesmadiene
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 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.9042133999999997
Inchi InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,14H,5,7-10H2,1-4H3
Smiles CC1=CCCC2(C1CC(=C(C)C)CC2)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Sesquiterpenoids
Np Classifier Superclass Sesquiterpenoids

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