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beta-Gurjunene

PubChem CID: 6450812

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Compound Synonyms beta-Gurjunene, 73464-47-8, U3RZ4VEY86, (1aR,4R,4aR,7aR,7bR)-1,1,4-trimethyl-7-methylidene-2,3,4,4a,5,6,7a,7b-octahydro-1aH-cyclopropa[e]azulene, UNII-U3RZ4VEY86, CHEBI:80940, .beta.-Gurjunene, (1aR-(1aalpha,4alpha,4abeta,7abeta,7balpha))-Decahydro-1,1,4-trimethyl-7-methylene-1H-cycloprop(e)azulene, 1H-Cycloprop(e)azulene, decahydro-1,1,4-trimethyl-7-methylene-, (1aR-(1aalpha,4alpha,4abeta,7abeta,7balpha))-, (1aR,4R,4aR,7aR,7bR)-1,1,4-trimethyl-7-methylidenedecahydro-1H-cyclopropa[e]azulene, (1AR,4R,4AR,7AR,7BR)-DECAHYDRO-1,1,4-TRIMETHYL-7-METHYLENE-1H-CYCLOPROP(E)AZULENE, 1H-CYCLOPROP(E)AZULENE, DECAHYDRO-1,1,4-TRIMETHYL-7-METHYLENE-, (1AR,4R,4AR,7AR,7BR)-, b-Gurjunene, (1aR,4R,4aR,7aR,7bR)-1,1,4-trimethyl-7-methylidenedecahydro-1H-cyclopropa(e)azulene, (1aR,4R,4aR,7aR,7bR)-1,1,4-trimethyl-7-methylidene-2,3,4,4a,5,6,7a,7b-octahydro-1aH-cyclopropa(e)azulene, DTXSID40994212, C17120, Q27154913, 1,1,4-Trimethyl-7-methylidenedecahydro-1H-cyclopropa[e]azulene
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 CC1CCC2CCCC3CC3C12
Np Classifier Class Aromadendrane sesquiterpenoids
Deep Smiles C[C@@H]CC[C@@H][C@H][C@H][C@@H]7CCC5=C))))))C3C)C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Description Beta-gurjunene is a member of the class of compounds known as 5,10-cycloaromadendrane sesquiterpenoids. 5,10-cycloaromadendrane sesquiterpenoids are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton. Beta-gurjunene can be found in rosemary and winter savory, which makes beta-gurjunene a potential biomarker for the consumption of these food products.
Scaffold Graph Node Level CC1CCC2CCCC3CC3C12
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 299.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (1aR,4R,4aR,7aR,7bR)-1,1,4-trimethyl-7-methylidene-2,3,4,4a,5,6,7a,7b-octahydro-1aH-cyclopropa[e]azulene
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.7
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C=C1CCC2CCCC3CC3C12
Prediction Swissadme 0.0
Inchi Key IRCZVRWQUNZGSH-DKTYCGPESA-N
Silicos It Class Soluble
Fcsp3 0.8666666666666667
Logs -5.995
Rotatable Bond Count 0.0
Logd 5.882
Synonyms b-Gurjunene, Β-gurjunene, beta-gurjunene, gurjunene, beta, gurjunene,beta-, gurjunene.beta-, β- gurjunene, β-gurjunene
Esol Class Moderately soluble
Functional Groups C=C(C)C
Compound Name beta-Gurjunene
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 5.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -4.074313399999999
Inchi InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1
Smiles C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)[C@H]3[C@@H]1CCC3=C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 5,10-cycloaromadendrane sesquiterpenoids
Np Classifier Superclass Sesquiterpenoids

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  • 114. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199803/04)13:2<107::aid-ffj701>3.0.co;2-g
  • 115. Outgoing r'ship FOUND_IN to/from Ocimum Filamentosum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1076742
  • 116. Outgoing r'ship FOUND_IN to/from Ocimum Gratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1371087
  • 117. Outgoing r'ship FOUND_IN to/from Ocimum Kilimandscharicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1216898
  • 118. Outgoing r'ship FOUND_IN to/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1371087
  • 119. Outgoing r'ship FOUND_IN to/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3318
  • 120. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3318
  • 121. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Reference:ISBN:9788185042138
  • 122. Outgoing r'ship FOUND_IN to/from Parthenium Hysterophorus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700867
  • 123. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753
  • 124. Outgoing r'ship FOUND_IN to/from Pelargonium Roseum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643909
  • 125. Outgoing r'ship FOUND_IN to/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9701016
  • 126. Outgoing r'ship FOUND_IN to/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128
  • 127. Outgoing r'ship FOUND_IN to/from Pimenta Dioica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700628
  • 128. Outgoing r'ship FOUND_IN to/from Pinus Pinaster (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1865
  • 129. Outgoing r'ship FOUND_IN to/from Pinus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699413
  • 130. Outgoing r'ship FOUND_IN to/from Pinus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1038090
  • 131. Outgoing r'ship FOUND_IN to/from Piper Aduncum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698670
  • 132. Outgoing r'ship FOUND_IN to/from Piper Mullesua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701214
  • 133. Outgoing r'ship FOUND_IN to/from Pistacia Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060313
  • 134. Outgoing r'ship FOUND_IN to/from Pistacia Khinjuk (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060313
  • 135. Outgoing r'ship FOUND_IN to/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060313
  • 136. Outgoing r'ship FOUND_IN to/from Pistacia Vera (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643643
  • 137. Outgoing r'ship FOUND_IN to/from Plectranthus Barbatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700897
  • 138. Outgoing r'ship FOUND_IN to/from Plectranthus Glandulosus (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199803/04)13:2<107::aid-ffj701>3.0.co;2-g
  • 139. Outgoing r'ship FOUND_IN to/from Pogostemon Cablin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700346
  • 140. Outgoing r'ship FOUND_IN to/from Polyscias Fruticosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050309
  • 141. Outgoing r'ship FOUND_IN to/from Premna Serratifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700905
  • 142. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1431152
  • 143. Outgoing r'ship FOUND_IN to/from Pulicaria Dysenterica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643884
  • 144. Outgoing r'ship FOUND_IN to/from Rheum Palmatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199601)11:1<57::aid-ffj549>3.0.co;2-k
  • 145. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 146. Outgoing r'ship FOUND_IN to/from Salvia Hians (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643987
  • 147. Outgoing r'ship FOUND_IN to/from Salvia Leucantha (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643756
  • 148. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643346
  • 149. Outgoing r'ship FOUND_IN to/from Salvia Palaestina (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698949
  • 150. Outgoing r'ship FOUND_IN to/from Salvia Pratensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700864
  • 151. Outgoing r'ship FOUND_IN to/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1195292
  • 152. Outgoing r'ship FOUND_IN to/from Salvia Verbenaca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1647
  • 153. Outgoing r'ship FOUND_IN to/from Santolina Chamaecyparissus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1440
  • 154. Outgoing r'ship FOUND_IN to/from Satureja Montana (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all
  • 155. Outgoing r'ship FOUND_IN to/from Solidago Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1271
  • 156. Outgoing r'ship FOUND_IN to/from Solidago Virgaurea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1271
  • 157. Outgoing r'ship FOUND_IN to/from Stachys Lavandulifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712068
  • 158. Outgoing r'ship FOUND_IN to/from Tagetes Terniflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1379
  • 159. Outgoing r'ship FOUND_IN to/from Tanacetum Nubigenum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643659
  • 160. Outgoing r'ship FOUND_IN to/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643808
  • 161. Outgoing r'ship FOUND_IN to/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935065
  • 162. Outgoing r'ship FOUND_IN to/from Teucrium Quadrifarium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1141067
  • 163. Outgoing r'ship FOUND_IN to/from Thymus Pulegioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643346
  • 164. Outgoing r'ship FOUND_IN to/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699067
  • 165. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3318
  • 166. Outgoing r'ship FOUND_IN to/from Torilis Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698788
  • 167. Outgoing r'ship FOUND_IN to/from Torilis Leptophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662596
  • 168. Outgoing r'ship FOUND_IN to/from Triphasia Trifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699376
  • 169. Outgoing r'ship FOUND_IN to/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643596
  • 170. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199709/10)12:5<359::aid-ffj660>3.0.co;2-g
  • 171. Outgoing r'ship FOUND_IN to/from Xanthium Strumarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700363
  • 172. Outgoing r'ship FOUND_IN to/from Zanthoxylum Nitidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699517
  • 173. Outgoing r'ship FOUND_IN to/from Zanthoxylum Ovalifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699517
  • 174. Outgoing r'ship FOUND_IN to/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699517
  • 175. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698692
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