alpha-Bergamotene, (E)-(-)-
PubChem CID: 6429302
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| Compound Synonyms | trans-alpha-Bergamotene, 13474-59-4, (-)-exo-alpha-bergamotene, (+/-)-trans-alpha-Bergamotene, alpha-Bergamotene, (E)-(-)-, (-)-trans-alpha-bergamotene, UNII-599TK2712C, (1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene, 599TK2712C, (E)-(-)-alpha-bergamotene, 2-Norpinene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-, trans-(-), DTXSID901017570, (1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene, 17829-53-7, (E)-alpha-bergamotene,(-)-trans-alpha-bergamotene, (E)-alpha-bergamotene, alpha-trans-Bergamotene, cis-.alpha.-Bergamotene, .alpha.-trans-Bergamotene, exo-alpha-bergamotene, trans-.alpha.-Bergamotene, alphaBERGAMOTENE, TRANS-, bergamotene (Z,.alpha.,cis), FEMA NO. 4960, (-)-alphalpha-trans-Bergamotene, CHEBI:62756, (-)-I+/-lpha-trans-Bergamotene, .alpha.-trans-.beta.-Bergamotene, DTXCID301475754, .ALPHA.BERGAMOTENE, TRANS-, alpha-BERGAMOTENE, (-)-TRANS-, (-)-EXO-.ALPHA.-BERGAMOTENE, (1S,5S,6R)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene, (-)-TRANS-.ALPHA.-BERGAMOTENE, .ALPHA.-BERGAMOTENE, (-)-TRANS-, .ALPHA.-BERGAMOTENE, (E)-(-)-, C20811, Q27132147, BICYCLO(3.1.1)HEPT-2-ENE, 2,6-DIMETHYL-6-(4-METHYL-3-PENTEN-1-YL)-, (1S,5S,6R)-, BICYCLO(3.1.1)HEPT-2-ENE, 2,6-DIMETHYL-6-(4-METHYL-3-PENTENYL)-, (1S-(1.ALPHA.,5.ALPHA.,6.ALPHA.))-, BICYCLO(3.1.1)HEPT-2-ENE, 2,6-DIMETHYL-6-(4-METHYL-3-PENTENYL)-, (1S-(1alpha,5alpha,6alpha))- |
|---|---|
| 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 | C1CC2CC(C1)C2 |
| Np Classifier Class | Bergamotane sesquiterpenoids |
| Deep Smiles | CC=CCC[C@]C)[C@H]CC=C[C@@H]6C6))C)))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMBFCQPIMVLNIU-SOUVJXGZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.057 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.967 |
| Synonyms | alpha-trans-bergamotene, trans- α -bergamotene, trans-alpha bergamotene, trans-alpha-bergamotene, trans-α -bergamotene, trans-α-bergamoten, trans-α-bergamotene, trans-α-bergamotene(bicyclo[3.1.1]hept-2-ene,2,6-dimethyl-6-(4-methyl-3-pentenyl), trans‐α‐bergamotene, trans−α-bergamotene, α trans bergamotene, α-trans-bergamotene |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | alpha-Bergamotene, (E)-(-)- |
| 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 | -4.9725133999999995 |
| Inchi | InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1 |
| Smiles | CC1=CC[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Persicaria Minor (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1990.9697855 - 119. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1548 - 120. Outgoing r'ship
FOUND_INto/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128 - 121. Outgoing r'ship
FOUND_INto/from Phlomoides Umbrosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.764184 - 122. Outgoing r'ship
FOUND_INto/from Phyllanthus Muellerianus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1623721 - 123. Outgoing r'ship
FOUND_INto/from Pimpinella Acuminata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699100 - 124. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Reference:ISBN:9788185042114 - 125. Outgoing r'ship
FOUND_INto/from Pimpinella Saxifraga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700135 - 126. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712159 - 127. Outgoing r'ship
FOUND_INto/from Piper Aduncum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698670 - 128. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699217 - 129. Outgoing r'ship
FOUND_INto/from Piper Mullesua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701214 - 130. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698217 - 131. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060406 - 132. Outgoing r'ship
FOUND_INto/from Plectranthus Amboinicus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698492 - 133. Outgoing r'ship
FOUND_INto/from Plectranthus Barbatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699783 - 134. Outgoing r'ship
FOUND_INto/from Pleiospermium Alatum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9712273 - 135. Outgoing r'ship
FOUND_INto/from Pogostemon Heyneanus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643833 - 136. Outgoing r'ship
FOUND_INto/from Polyalthia Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3215 - 137. Outgoing r'ship
FOUND_INto/from Populus Deltoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697938 - 138. Outgoing r'ship
FOUND_INto/from Premna Serratifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700905 - 139. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643568 - 140. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<235::aid-ffj733>3.0.co;2-t - 141. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference:ISBN:9788185042084 - 142. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700989 - 143. Outgoing r'ship
FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698949 - 144. Outgoing r'ship
FOUND_INto/from Salvia Verbenaca (Plant) Rel Props:Reference:https://doi.org/10.1080/22311866.2014.983976 - 145. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 146. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644129 - 147. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698127 - 148. Outgoing r'ship
FOUND_INto/from Stevia Rebaudiana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699390 - 149. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1230 - 150. Outgoing r'ship
FOUND_INto/from Styrax Tonkinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1230 - 151. Outgoing r'ship
FOUND_INto/from Tanacetum Dolichophyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9712281 - 152. Outgoing r'ship
FOUND_INto/from Tetradenia Riparia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3284 - 153. Outgoing r'ship
FOUND_INto/from Teucrium Bidentatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 154. Outgoing r'ship
FOUND_INto/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643808 - 155. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1493406 - 156. Outgoing r'ship
FOUND_INto/from Teucrium Scordium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699649 - 157. Outgoing r'ship
FOUND_INto/from Thymbra Capitata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.947388 - 158. Outgoing r'ship
FOUND_INto/from Thymus Pulegioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643346 - 159. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643539 - 160. Outgoing r'ship
FOUND_INto/from Torilis Leptophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662596 - 161. Outgoing r'ship
FOUND_INto/from Triphasia Trifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643696 - 162. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643596 - 163. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698753 - 164. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643549 - 165. Outgoing r'ship
FOUND_INto/from Xanthium Orientale (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3084 - 166. Outgoing r'ship
FOUND_INto/from Xylopia Parviflora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700717 - 167. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1373 - 168. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712114 - 169. Outgoing r'ship
FOUND_INto/from Zinnia Elegans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699552