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alpha-Guaiene

PubChem CID: 5317844

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Compound Synonyms alpha-Guaiene, 3691-12-1, Guaia-1(5),11-diene, DTXSID5052046, CHEBI:63443, (1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene, (1S,4S,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulene, alpha-guaiene,guaia-1(5),11-diene,[1S-(1a,4a,7a)]-1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-azulene, a-Guaiene (>85%), Alpha-Guaiene (>85%), Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1.alpha.,4.alpha.,7.alpha.)]-, ABQ2CB7VAC, Guaia-1(5),11-diene, (1S,4S,7R)-1,2,3,4,5,6,7,8-Octahydro-1,4-dimethyl-7-(1-methylethenyl)azulene, 1,2,3,4,5,6,7,8-Octahydro-1,4-dimethyl-7-(1-methylethenyl)-[1S-(1alpha,4alpha,7alpha)] azulene, DTXCID0030613, 7-Isopropenyl-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-, [1S-(1.alpha.,4.alpha.,7.alpha.)]-, C20161, Q5613309
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 CC=C)[C@@H]CC[C@@H]C=CC7)[C@@H]C)CC5)))))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2CCCC2CC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 295.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.6
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C1CCC2=C(CC1)CCC2
Prediction Swissadme 0.0
Inchi Key ADIDQIZBYUABQK-RWMBFGLXSA-N
Silicos It Class Soluble
Fcsp3 0.7333333333333333
Logs -4.842
Rotatable Bond Count 1.0
Logd 4.297
Synonyms a-guaiene, aguaiene, alpha-guaiene, guaiene, alpha, guaiene,alpha-, α- guaiene, α-guaiene
Esol Class Soluble
Functional Groups C=C(C)C, CC(C)=C(C)C
Compound Name alpha-Guaiene
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 -3.9264133999999995
Inchi InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1
Smiles C[C@H]1CC[C@H](CC2=C1CC[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

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  • 19. Outgoing r'ship FOUND_IN to/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 22. Outgoing r'ship FOUND_IN to/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 131. Outgoing r'ship FOUND_IN to/from Salvia Leucantha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699953
  • 132. Outgoing r'ship FOUND_IN to/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514
  • 133. Outgoing r'ship FOUND_IN to/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644129
  • 134. Outgoing r'ship FOUND_IN to/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 135. Outgoing r'ship FOUND_IN to/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 136. Outgoing r'ship FOUND_IN to/from Solanum Erianthum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644065
  • 137. Outgoing r'ship FOUND_IN to/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975
  • 138. Outgoing r'ship FOUND_IN to/from Tetraclinis Articulata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698865
  • 139. Outgoing r'ship FOUND_IN to/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699649
  • 140. Outgoing r'ship FOUND_IN to/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1493406
  • 141. Outgoing r'ship FOUND_IN to/from Teucrium Quadrifarium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1141067
  • 142. Outgoing r'ship FOUND_IN to/from Teucrium Scordium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699649
  • 143. Outgoing r'ship FOUND_IN to/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 144. Outgoing r'ship FOUND_IN to/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 145. Outgoing r'ship FOUND_IN to/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 146. Outgoing r'ship FOUND_IN to/from Uvaria Narum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699463
  • 147. Outgoing r'ship FOUND_IN to/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 148. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698753
  • 149. Outgoing r'ship FOUND_IN to/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 150. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698383
  • 151. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all