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alpha-Calacorene

PubChem CID: 12302243

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Compound Synonyms alpha-Calacorene, 21391-99-1, (S)-1-Isopropyl-4,7-dimethyl-1,2-dihydronaphthalene, (1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene, (1S)-4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthalene, DTXSID201020798, HY-N12982, CS-1099815, G89267
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 C1CCC2CCCCC2C1
Np Classifier Class Cadinane sesquiterpenoids
Deep Smiles CC[C@@H]CC=Ccc6ccC)cc6))))))C)))))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2CCCCC2C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 249.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.4
Gsk 4 400 Rule False
Molecular Formula C15H20
Scaffold Graph Node Bond Level C1=Cc2ccccc2CC1
Prediction Swissadme 0.0
Inchi Key CUUMXRBKJIDIAY-ZDUSSCGKSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4666666666666667
Logs -5.564
Rotatable Bond Count 1.0
Logd 4.402
Synonyms (+)-α-calacorene, a-calacorene, alpha-calacorene, calacorene, α- calacorene, α-calacorane, α-calacorene, α-calacorene*, α-calacorène
Esol Class Moderately soluble
Functional Groups cC(C)=CC
Compound Name alpha-Calacorene
Prediction Hob Swissadme 0.0
Exact Mass 200.157
Formal Charge 0.0
Monoisotopic Mass 200.157
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 200.32
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.090315
Inchi InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3/t13-/m0/s1
Smiles CC1=CC[C@H](C2=C1C=CC(=C2)C)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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  • 51. Outgoing r'ship FOUND_IN to/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453
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  • 90. Outgoing r'ship FOUND_IN to/from Hedychium Spicatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100310
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  • 111. Outgoing r'ship FOUND_IN to/from Lavandula Angustifolia (Plant) Rel Props:Reference:ISBN:9770972795006
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  • 113. Outgoing r'ship FOUND_IN to/from Leptospermum Scoparium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514
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  • 123. Outgoing r'ship FOUND_IN to/from Melaleuca Leucadendra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699744
  • 124. Outgoing r'ship FOUND_IN to/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700616
  • 125. Outgoing r'ship FOUND_IN to/from Mentha Rotundifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699198
  • 126. Outgoing r'ship FOUND_IN to/from Mikania Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712112
  • 127. Outgoing r'ship FOUND_IN to/from Murraya Paniculata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699376
  • 128. Outgoing r'ship FOUND_IN to/from Myristica Malabarica (Plant) Rel Props:Reference:ISBN:9770972795006
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  • 130. Outgoing r'ship FOUND_IN to/from Neolitsea Fischeri (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700012
  • 131. Outgoing r'ship FOUND_IN to/from Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700335
  • 132. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643545
  • 133. Outgoing r'ship FOUND_IN to/from Passiflora Foetida (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643715
  • 134. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1383315
  • 135. Outgoing r'ship FOUND_IN to/from Pelargonium Reniforme (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199805/06)13:3<209::aid-ffj731>3.0.co;2-u
  • 136. Outgoing r'ship FOUND_IN to/from Perovskia Abrotanoides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643712
  • 137. Outgoing r'ship FOUND_IN to/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712197
  • 138. Outgoing r'ship FOUND_IN to/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128
  • 139. Outgoing r'ship FOUND_IN to/from Pimenta Dioica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700812
  • 140. Outgoing r'ship FOUND_IN to/from Pinus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699413
  • 141. Outgoing r'ship FOUND_IN to/from Piper Aduncum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1369
  • 142. Outgoing r'ship FOUND_IN to/from Piper Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699217
  • 143. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712116
  • 144. Outgoing r'ship FOUND_IN to/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1095
  • 145. Outgoing r'ship FOUND_IN to/from Plectranthus Barbatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700897
  • 146. Outgoing r'ship FOUND_IN to/from Polyscias Fruticosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050309
  • 147. Outgoing r'ship FOUND_IN to/from Pourouma Guianensis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<233::aid-ffj813>3.0.co;2-l
  • 148. Outgoing r'ship FOUND_IN to/from Premna Serratifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700905
  • 149. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643568
  • 150. Outgoing r'ship FOUND_IN to/from Rhaponticum Repens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1568
  • 151. Outgoing r'ship FOUND_IN to/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080408
  • 152. Outgoing r'ship FOUND_IN to/from Ribes Rubrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1547226
  • 153. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1533433
  • 154. Outgoing r'ship FOUND_IN to/from Rotheca Serrata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1449669
  • 155. Outgoing r'ship FOUND_IN to/from Salvia Hians (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643987
  • 156. Outgoing r'ship FOUND_IN to/from Salvia Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 157. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 158. Outgoing r'ship FOUND_IN to/from Salvia Pratensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 159. Outgoing r'ship FOUND_IN to/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 160. Outgoing r'ship FOUND_IN to/from Salvia Verbenaca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1647
  • 161. Outgoing r'ship FOUND_IN to/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514
  • 162. Outgoing r'ship FOUND_IN to/from Senna Alata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643995
  • 163. Outgoing r'ship FOUND_IN to/from Senna Hirsuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643995
  • 164. Outgoing r'ship FOUND_IN to/from Senna Occidentalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643995
  • 165. Outgoing r'ship FOUND_IN to/from Solanum Erianthum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644065
  • 166. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643343
  • 167. Outgoing r'ship FOUND_IN to/from Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1275
  • 168. Outgoing r'ship FOUND_IN to/from Styrax Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1731
  • 169. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Reference:ISBN:9788172363093
  • 170. Outgoing r'ship FOUND_IN to/from Syzygium Cumini (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1232608
  • 171. Outgoing r'ship FOUND_IN to/from Tagetes Lucida (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<47::aid-ffj610>3.0.co;2-7
  • 172. Outgoing r'ship FOUND_IN to/from Tanacetum Dolichophyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9712281
  • 173. Outgoing r'ship FOUND_IN to/from Tarchonanthus Camphoratus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644049
  • 174. Outgoing r'ship FOUND_IN to/from Tetraclinis Articulata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1076739
  • 175. Outgoing r'ship FOUND_IN to/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643808
  • 176. Outgoing r'ship FOUND_IN to/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1493406
  • 177. Outgoing r'ship FOUND_IN to/from Teucrium Quadrifarium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1141067
  • 178. Outgoing r'ship FOUND_IN to/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036
  • 179. Outgoing r'ship FOUND_IN to/from Thymus Migricus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036
  • 180. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643539
  • 181. Outgoing r'ship FOUND_IN to/from Tilia Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1359681
  • 182. Outgoing r'ship FOUND_IN to/from Toona Ciliata (Plant) Rel Props:Reference:ISBN:9788172360818
  • 183. Outgoing r'ship FOUND_IN to/from Torilis Leptophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662596
  • 184. Outgoing r'ship FOUND_IN to/from Triphasia Trifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699376
  • 185. Outgoing r'ship FOUND_IN to/from Triumfetta Rhomboidea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1511
  • 186. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699524
  • 187. Outgoing r'ship FOUND_IN to/from Xanthium Strumarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699131
  • 188. Outgoing r'ship FOUND_IN to/from Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<225::aid-ffj818>3.0.co;2-1