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Calamenene

PubChem CID: 6429077

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Compound Synonyms CALAMENENE, 483-77-2, cis-Calamenene, 72937-55-4, (+/-)-Cadina-1,3,5-triene, Calamenene, cis-(+/-)-, 5C6W67N6XM, Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S-cis)-, (1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene, R8O22WBF8L, UNII-5C6W67N6XM, (-)-Calamenene, Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1R,4R)-rel-, (Z)-calamenene, (+/-)-cis-Calamenene (~7:1 ratio of cis/trans), cis-1,2,3,4-Tetrahydro-1,6-dimethyl-4-(1-methylethyl)-naphthalene, rel-(1R,4R)-1,2,3,4-Tetrahydro-1,6-dimethyl-4-(1-methylethyl)naphthalene, (+/-)-Cadina-1,3,5-triene, (+/-)-Calamenene, cis-Calamenene, 1-S-cis-Calamenene, Cadina-1,3,5-triene, 1S-CIS-CALAMENENE, UNII-R8O22WBF8L, (-)-CIS-CALAMENENE, CALAMENENE, (-)-, (1S,4S)-4-Isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene, (1S,4S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene, CALAMENENE, CIS-(-)-, IT SHOULD BE NOTED THAT cis-calamenene is eluted late vs trans-calamenene, DTXSID40880702, CHEBI:218611, PGTJIOWQJWHTJJ-STQMWFEESA-N, DTXSID501042907, HY-N10116A, (-)-CADINA-1,3,5-TRIENE, CS-0568642, NS00095902, G89253, Q63398612, 1,2,3,4-Tetrahydro-1,6-dimethyl-4-(1-methylethyl) Naphthalene, (1S-cis)-1,6-Dimethyl-4-(1-methylethyl)-1,2,3,4-tetrahydronaphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4(1-methylethyl)-(1s-cis)-naphthalene, Rel-(1S,4S)-4-isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene, (1S,4S)-1,2,3,4-TETRAHYDRO-1,6-DIMETHYL-4-(1-METHYLETHYL)NAPHTHALENE, naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4- (1-methylethyl)-, (1S-cis)-, NAPHTHALENE, 1,6-DIMETHYL-4-(1-METHYLETHYL)-1,2,3,4-TETRAHYDRO-, (1S-Z)-
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[C@@H]cc6ccC)cc6))))))C)))))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Description 1-s-cis-calamenene, also known as (7r,10r)-calamenene, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 1-s-cis-calamenene is a herb and spice tasting compound found in rosemary, which makes 1-s-cis-calamenene a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level C1CCC2CCCCC2C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 206.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.1
Gsk 4 400 Rule False
Molecular Formula C15H22
Scaffold Graph Node Bond Level c1ccc2c(c1)CCCC2
Prediction Swissadme 0.0
Inchi Key PGTJIOWQJWHTJJ-STQMWFEESA-N
Silicos It Class Moderately soluble
Fcsp3 0.6
Logs -5.719
Rotatable Bond Count 1.0
Logd 4.359
Synonyms 1S-cis-Calamenene, (1s-cis)-1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-naphthalene, c/s-caiamenene, calamenene, cis-calamenene
Esol Class Moderately soluble
Compound Name Calamenene
Prediction Hob Swissadme 0.0
Exact Mass 202.172
Formal Charge 0.0
Monoisotopic Mass 202.172
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 202.33
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.5501142
Inchi InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1
Smiles C[C@H]1CC[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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  • 113. Outgoing r'ship FOUND_IN to/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<245::aid-ffj819>3.0.co;2-x
  • 114. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 115. Outgoing r'ship FOUND_IN to/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3145
  • 116. Outgoing r'ship FOUND_IN to/from Lavandula Intermedia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700043
  • 117. Outgoing r'ship FOUND_IN to/from Lavandula Stoechas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1432419
  • 118. Outgoing r'ship FOUND_IN to/from Leonotis Leonurus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697985
  • 119. Outgoing r'ship FOUND_IN to/from Leptospermum Petersonii (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200009/10)15:5<342::aid-ffj924>3.0.co;2-v
  • 120. Outgoing r'ship FOUND_IN to/from Leptospermum Scoparium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514
  • 121. Outgoing r'ship FOUND_IN to/from Lippia Javanica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.1001140
  • 122. Outgoing r'ship FOUND_IN to/from Liquidambar Orientalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1370
  • 123. Outgoing r'ship FOUND_IN to/from Liquidambar Styraciflua (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1370
  • 124. Outgoing r'ship FOUND_IN to/from Litsea Monopetala (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700802
  • 125. Outgoing r'ship FOUND_IN to/from Machilus Gamblei (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699455
  • 126. Outgoing r'ship FOUND_IN to/from Magnolia Obovata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9699345
  • 127. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1812
  • 128. Outgoing r'ship FOUND_IN to/from Mentha Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643432
  • 129. Outgoing r'ship FOUND_IN to/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 130. Outgoing r'ship FOUND_IN to/from Mentha Rotundifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1108878
  • 131. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9701001
  • 132. Outgoing r'ship FOUND_IN to/from Mikania Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699596
  • 133. Outgoing r'ship FOUND_IN to/from Minthostachys Mollis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1262
  • 134. Outgoing r'ship FOUND_IN to/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9770972795006
  • 135. Outgoing r'ship FOUND_IN to/from Myristica Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698679
  • 136. Outgoing r'ship FOUND_IN to/from Nardostachys Jatamansi (Plant) Rel Props:Reference:ISBN:9770972795006
  • 137. Outgoing r'ship FOUND_IN to/from Nicotiana Rustica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698517
  • 138. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070507
  • 139. Outgoing r'ship FOUND_IN to/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700937
  • 140. Outgoing r'ship FOUND_IN to/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643601
  • 141. Outgoing r'ship FOUND_IN to/from Origanum Onites (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699077
  • 142. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701093
  • 143. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701219
  • 144. 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
  • 145. Outgoing r'ship FOUND_IN to/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699135
  • 146. Outgoing r'ship FOUND_IN to/from Persicaria Bistorta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662600
  • 147. Outgoing r'ship FOUND_IN to/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 148. Outgoing r'ship FOUND_IN to/from Pimenta Dioica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700628
  • 149. Outgoing r'ship FOUND_IN to/from Pimenta Racemosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100506
  • 150. Outgoing r'ship FOUND_IN to/from Pinus Merkusii (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1609
  • 151. Outgoing r'ship FOUND_IN to/from Piper Aduncum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1369
  • 152. Outgoing r'ship FOUND_IN to/from Piper Attenuatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0
  • 153. Outgoing r'ship FOUND_IN to/from Piper Betle (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090611
  • 154. Outgoing r'ship FOUND_IN to/from Piper Cubeba (Plant) Rel Props:Reference:ISBN:9788171360536
  • 155. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0
  • 156. Outgoing r'ship FOUND_IN to/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1095
  • 157. Outgoing r'ship FOUND_IN to/from Plectranthus Amboinicus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700424
  • 158. Outgoing r'ship FOUND_IN to/from Plectranthus Barbatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700897
  • 159. Outgoing r'ship FOUND_IN to/from Polyalthia Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3215
  • 160. Outgoing r'ship FOUND_IN to/from Polyscias Fruticosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050309
  • 161. 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
  • 162. Outgoing r'ship FOUND_IN to/from Premna Serratifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700905
  • 163. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699486
  • 164. Outgoing r'ship FOUND_IN to/from Rhaponticum Repens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1670
  • 165. 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
  • 166. Outgoing r'ship FOUND_IN to/from Rhododendron Anthopogon (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698846
  • 167. Outgoing r'ship FOUND_IN to/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698267
  • 168. Outgoing r'ship FOUND_IN to/from Ribes Rubrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1547226
  • 169. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 170. Outgoing r'ship FOUND_IN to/from Salvia Leucantha (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643756
  • 171. Outgoing r'ship FOUND_IN to/from Salvia Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698775
  • 172. Outgoing r'ship FOUND_IN to/from Salvia Verbenaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700369
  • 173. Outgoing r'ship FOUND_IN to/from Santolina Chamaecyparissus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884769
  • 174. Outgoing r'ship FOUND_IN to/from Sassafras Albidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700592
  • 175. Outgoing r'ship FOUND_IN to/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 176. Outgoing r'ship FOUND_IN to/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514
  • 177. Outgoing r'ship FOUND_IN to/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050109
  • 178. Outgoing r'ship FOUND_IN to/from Schinus Terebinthifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9701013
  • 179. Outgoing r'ship FOUND_IN to/from Scutellaria Baicalensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643741
  • 180. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933
  • 181. Outgoing r'ship FOUND_IN to/from Styrax Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1731
  • 182. Outgoing r'ship FOUND_IN to/from Synedrella Nodiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060206
  • 183. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1364
  • 184. Outgoing r'ship FOUND_IN to/from Syzygium Nervosum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9699366
  • 185. Outgoing r'ship FOUND_IN to/from Syzygium Samarangense (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730020108
  • 186. Outgoing r'ship FOUND_IN to/from Tetraclinis Articulata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.774625
  • 187. Outgoing r'ship FOUND_IN to/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036
  • 188. Outgoing r'ship FOUND_IN to/from Thymus Migricus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036
  • 189. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 190. Outgoing r'ship FOUND_IN to/from Toona Ciliata (Plant) Rel Props:Reference:ISBN:9788185042114
  • 191. Outgoing r'ship FOUND_IN to/from Trachyspermum Ammi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644017
  • 192. Outgoing r'ship FOUND_IN to/from Uvaria Narum (Plant) Rel Props:Reference:ISBN:9788172363093
  • 193. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
  • 194. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Reference:ISBN:9788172363093
  • 195. 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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