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Chamazulene

PubChem CID: 10719

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Compound Synonyms Chamazulene, Chamazulen, 529-05-5, 7-Ethyl-1,4-dimethylazulene, Camazulene, Dimethulene, Dimethulen, 1,4-Dimethyl-7-ethylazulene, Azulene, 7-ethyl-1,4-dimethyl-, BA 2784, EINECS 208-449-6, UNII-Z439UH6E5F, BRN 1306577, 7-ethyl-1,4-dimethyl-azulene, Z439UH6E5F, AZULENE, 1,4-DIMETHYL-7-ETHYL-, CHEBI:3573, DTXSID70200939, 4-05-00-01736 (Beilstein Handbook Reference), BA-2784, dimethylene, Dimethwlen, Lindazulene, CHAMAZULENE [MI], CHAMAZULENE [WHO-DD], CHEMBL495665, 1,4-Dimethyl-7-ethyl-Azulene, Chamazulene, analytical standard, GXGJIOMUZAGVEH-UHFFFAOYSA-, DTXCID50123430, 7-ETHYL-1,4-DIMETHYLAZULEN, MFCD00800984, AKOS040744437, FC74879, LMPR0103410002, DA-72140, FS-10668, HY-121038, NS00013451, CHAMAZULENE (CONSTITUENT OF CHAMOMILE), C09633, G89287, Q909088, CHAMAZULENE (CONSTITUENT OF CHAMOMILE) [DSC], 208-449-6, InChI=1/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
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 C1CCC2CCCC2CC1
Np Classifier Class Guaiane sesquiterpenoids
Deep Smiles CCccccc-cc7)cC)cc5)))))C
Heavy Atom Count 14.0
Classyfire Class Prenol lipids
Description Isol. as artifact from various sesquiterpene oils, e.g. from Achillea and Artemisia subspecies 1,4-Dimethyl-7-ethylazulene is found in roman camomile, german camomile, and anise.
Scaffold Graph Node Level C1CCC2CCCC2CC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 184.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 7-ethyl-1,4-dimethylazulene
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 True
Molecular Formula C14H16
Scaffold Graph Node Bond Level c1ccc2cccc-2cc1
Prediction Swissadme 0.0
Inchi Key GXGJIOMUZAGVEH-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2857142857142857
Logs -6.092
Rotatable Bond Count 1.0
State Solid
Logd 4.267
Synonyms 1,4-Dimethyl-7-ethyl-azulene, 7-Ethyl-1,4-dimethyl-azulene, 7-Ethyl-1,4-dimethylazulene, Azulene, 1,4-dimethyl-7-ethyl-, Azulene, 7-ethyl-1,4-dimethyl-, Camazulene, Chamazulen, Chamazulene, Dimethulen, Dimethulene, Dimethwlen, Lindazulene, chamazulen, chamazulene
Esol Class Moderately soluble
Compound Name Chamazulene
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 184.125
Formal Charge 0.0
Monoisotopic Mass 184.125
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 184.28
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -4.236019828571428
Inchi InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
Smiles CCC1=CC2=C(C=CC2=C(C=C1)C)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Guaianes
Np Classifier Superclass Sesquiterpenoids