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3-(1,5-Dimethyl-4-hexenyl)-6-methylene-1-cyclohexene

PubChem CID: 519764

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Compound Synonyms Sesquiphellandrene, 3-(6-methylhept-5-en-2-yl)-6-methylidenecyclohexene, 3-(1,5-Dimethyl-4-hexenyl)-6-methylene-1-cyclohexene, UNII-T636HYS7CY, Sesquiphellandrene, (-)-beta-, Cyclohexene, 3-(1,5-dimethyl-4-hexenyl)-6-methylene-, (S-(R*,S*))-, T636HYS7CY, b-Sesquiphellandrene, Cyclohexene, 3-(1,5-dimethyl-4-hexenyl)-6-methylene-, [S-(R*,S*)]-, beta-sesquiphellanderene, (?)-?-Sesquiphellandrene, sesquiphellandrene (beta-), 3-(1,5-Dimethyl-4-hexenyl)-6-methylenecyclohexene, 9CI, DTXSID70864939, DS-001018, NS00124356, 3-(1,5-dimethyl-4-hexenyl)-6-methylene-cyclohexene, 3-(6-METHYLHEPT-5-EN-2-YL)-6-METHYLIDENECYCLOHEX-1-ENE
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 CC1CCCCC1
Np Classifier Class Bisabolane sesquiterpenoids
Deep Smiles CCCCCC=C)C=C6))))))CCC=CC)C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Description Constituent of the oil of ginger (Zingiber officinale). beta-Sesquiphellandrene is found in many foods, some of which are turmeric, parsley, rosemary, and tea.
Scaffold Graph Node Level CC1CCCCC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 264.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3-(6-methylhept-5-en-2-yl)-6-methylidenecyclohexene
Prediction Hob 1.0
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=C1C=CCCC1
Prediction Swissadme 0.0
Inchi Key PHWISBHSBNDZDX-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs -5.853
Rotatable Bond Count 4.0
Logd 4.692
Synonyms (-)-&beta, -sesquiphellandrene, (-)-beta-Sesquiphellandrene, &beta, -sesquiphellanderene, &beta, -sesquiphellandrene, 3-(1,5-Dimethyl-4-hexenyl)-6-methylene-1-cyclohexene, 3-(1,5-Dimethyl-4-hexenyl)-6-methylenecyclohexene, 9CI, b-Sesquiphellandrene, beta-Sesquiphellanderene, beta-Sesquiphellandrene, Sesquiphellandrene, Β-sesquiphellandrene, 3-(1,5-Dimethyl-4-hexenyl)-6-methylenecyclohexene, 9ci, beta-sesquiphellandrene, sesquiphellandrene, sesquiphellandrene, beta, sesquiphellandrene,beta-, β-sesquiphellandrene
Esol Class Moderately soluble
Functional Groups C=C(C)C=CC, CC=C(C)C
Compound Name 3-(1,5-Dimethyl-4-hexenyl)-6-methylene-1-cyclohexene
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 homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -4.251313399999999
Inchi InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3
Smiles CC(CCC=C(C)C)C1CCC(=C)C=C1
Nring 1.0
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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  • 5. Outgoing r'ship FOUND_IN to/from Ageratum Conyzoides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080102
  • 6. Outgoing r'ship FOUND_IN to/from Ageratum Houstonianum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080102
  • 7. Outgoing r'ship FOUND_IN to/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 10. Outgoing r'ship FOUND_IN to/from Amomum Longiligulare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 12. Outgoing r'ship FOUND_IN to/from Amomum Xanthioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 14. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 17. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 24. Outgoing r'ship FOUND_IN to/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 36. Outgoing r'ship FOUND_IN to/from Cannabis Sativa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.993
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  • 125. Outgoing r'ship FOUND_IN to/from Platycladus Orientalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699518
  • 126. Outgoing r'ship FOUND_IN to/from Plectranthus Amboinicus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700643
  • 127. Outgoing r'ship FOUND_IN to/from Plectranthus Barbatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700897
  • 128. Outgoing r'ship FOUND_IN to/from Polyalthia Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3215
  • 129. Outgoing r'ship FOUND_IN to/from Premna Serratifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700905
  • 130. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1219
  • 131. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2035
  • 132. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 133. Outgoing r'ship FOUND_IN to/from Rotheca Serrata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1449669
  • 134. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699165
  • 135. Outgoing r'ship FOUND_IN to/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700656
  • 136. Outgoing r'ship FOUND_IN to/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 137. Outgoing r'ship FOUND_IN to/from Senecio Nudicaulis (Plant) Rel Props:Reference:ISBN:9788185042114
  • 138. Outgoing r'ship FOUND_IN to/from Solidago Virgaurea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699382
  • 139. Outgoing r'ship FOUND_IN to/from Sphagneticola Calendulacea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698931
  • 140. Outgoing r'ship FOUND_IN to/from Spilanthes Acmella (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698310
  • 141. Outgoing r'ship FOUND_IN to/from Tetraclinis Articulata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698842
  • 142. Outgoing r'ship FOUND_IN to/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036
  • 143. Outgoing r'ship FOUND_IN to/from Thymus Migricus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036
  • 144. Outgoing r'ship FOUND_IN to/from Thymus Pulegioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884773
  • 145. Outgoing r'ship FOUND_IN to/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643419
  • 146. Outgoing r'ship FOUND_IN to/from Trifolium Repens (Plant) Rel Props:Reference:ISBN:9788185042084
  • 147. Outgoing r'ship FOUND_IN to/from Triphasia Trifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643696
  • 148. Outgoing r'ship FOUND_IN to/from Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1630015
  • 149. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21191806
  • 150. Outgoing r'ship FOUND_IN to/from Zingiber Montanum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060214
  • 151. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 152. Outgoing r'ship FOUND_IN to/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712114
  • 153. Outgoing r'ship FOUND_IN to/from Zinnia Elegans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699552
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