Fenchone
PubChem CID: 14525
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| Compound Synonyms | Fenchone, 1195-79-5, 1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one, dl-fenchone, (.+/-.)-Fenchone, 1,3,3-Trimethylbicyclo(2.2.1)heptan-2-one, EINECS 214-804-6, CAS-1195-79-5, 214-804-6, fenchone, (+-)-isomer, alpha-Fenchone, Fenchon, 1,3,3-Trimethyl-2-norbornanone, 1,3,3-Trimethyl-2-norcamphanone, 2-Norbornanone, 1,3,3-trimethyl-, Bicyclo[2.2.1]heptan-2-one, 1,3,3-trimethyl-, (1S,4R)-, fenchan-2-one, NSC 8896, NSC 122687, CHEBI:4999, DTXSID9025324, Fenchon [German], 126-21-6, D-FENCHONE, 96, DTXCID305324, NCGC00166292-01, 1,3-Trimethylnorcamphor, 2,2,4-trimethylbicyclo[2.2.1]heptan-3-one, BRN 1861492, 1,3-Trimethyl-2-norbornanone, AI3-00736, 1,3-Trimethyl-2-norcamphanone, 2-Norbornanone,3,3-trimethyl-, Bicyclo(2.2.1)heptan-2-one, 1,3,3-trimethyl-, (1S,4R)-, WLN: L55 A CVTJ B1 D1 D1, 1,3-Trimethylbicyclo[2.2.1]heptan-2-one, 2,2,4-trimethylbicyclo(2.2.1)heptan-3-one, FENCHONE [WHO-DD], Bicyclo[2.2.1]heptan-2-one,3,3-trimethyl-, 2-07-00-00093 (Beilstein Handbook Reference), iso-Fenchone, MFCD00151104, 1,3,3Trimethylnorcamphor, (1R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one, SCHEMBL57584, 1,3,3Trimethyl2norbornanone, 1,3,3Trimethyl2norcamphanone, 2Norbornanone, 1,3,3trimethyl, CHEMBL2268554, NSC8896, Tox21_112396, BBL018824, MFCD00248429, NSC122687, s5934, STK802502, AKOS009158536, LMPR0102120016, VS-06784, 1,3,3Trimethylbicyclo(2.2.1)heptan2one, DB-017638, DB-070766, Bicyclo(2.2.1)heptan2one, 1,3,3trimethyl, F0163, F0164, NS00012481, 1.3.3-trimethylbicyclo(2.2.1)heptan-2-one, EN300-54085, C09859, SBI-0653876.0001, 1,3,3-Trimethyl-bicyclo[2.2.1]heptan-2-one, Bicyclo[2.2.1]heptane-2-one,1,3,3-trimethyl, Q414784, SR-01000945193, SR-01000945193-1, Z804948554, Bicyclo2.2.1heptan-2-one, 1,3,3-trimethyl-, (1S,4R)-, Bicyclo[2.2.1]heptan-2-one, 1,3,3-trimethyl-, (.+/-.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC1C2 |
| Np Classifier Class | Fenchane monoterpenoids |
| Deep Smiles | O=CCC)CCCC6C)C))C5 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Fenchone is a natural organic compound classified as a monoterpene and a ketone. It is a colorless oily liquid. It has a structure and an odor similar to camphor. Fenchone is a constituent of absinthe and the essential oil of fennel. Fenchone is used as a flavor in foods and in perfumery. Only 2 stereoisomers are possible: D-fenchone (enantiomer 1S,4R is dextrogyre (+)) and L-fenchone (enantiomer 1R,4S is levogyre (-)). Due to the small size of the cycle, the 2 other diastereoisomers (1S4S and 1R4R) are not possible. [Wikipedia]. Fenchone is found in many foods, some of which are ceylon cinnamon, sweet basil, saffron, and dill. |
| Scaffold Graph Node Level | OC1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 217.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275 |
| Iupac Name | 1,3,3-trimethylbicyclo[2.2.1]heptan-2-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | O=C1CC2CCC1C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHXDLQBQYFFVNW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -2.116 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | 2.278 |
| Synonyms | 1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one, 9CI, Fenchol (obsol.), (1R,4S)-(+)-Fenchone, (1S,4R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one, (1S,4R)-Fenchan-2-one, (1S,4R)-Fenchone, D-1,3,3-Trimethyl-2-norbornanone, D-1,3,3-Trimethyl-2-norcamphanone, D-Fenchone, FEMA 2479, (-)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one, (1R,4S)-(-)-Fenchone, (1R,4S)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one, (1R,4S)-Fenchan-2-one, (1R,4S)-Fenchone, FEMA 4519, L-alpha-Fenchone, L-Fenchone, 1,3,3-Trimethyl-2-norbornanone, 1,3,3-Trimethyl-2-norcamphanone, 1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one, (1R,4S)-1,3,3-trimethylbicyclo[2.2.1]Heptan-2-one, Fenchone, (1S)-isomer, Fenchone, (+-)-isomer, Fenchone, (1R)-isomer, (+)-Fenchone, fenchone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Fenchone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.0014693999999995 |
| Inchi | InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3 |
| Smiles | CC1(C2CCC(C2)(C1=O)C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
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FOUND_INto/from Ocimum Gratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699336 - 110. Outgoing r'ship
FOUND_INto/from Ocimum Kilimandscharicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1232607 - 111. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643591 - 112. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701036 - 113. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 114. Outgoing r'ship
FOUND_INto/from Pelargonium Odoratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643701 - 115. Outgoing r'ship
FOUND_INto/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 - 116. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9701016 - 117. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 118. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206 - 119. Outgoing r'ship
FOUND_INto/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699200 - 120. Outgoing r'ship
FOUND_INto/from Phlomoides Umbrosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.764184 - 121. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Source_db:fooddb_chem_all - 122. Outgoing r'ship
FOUND_INto/from Pinus Taeda (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1609 - 123. Outgoing r'ship
FOUND_INto/from Pinus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1038090 - 124. Outgoing r'ship
FOUND_INto/from Piper Aduncum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1369 - 125. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712116 - 126. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1221 - 127. Outgoing r'ship
FOUND_INto/from Pistacia Vera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698558 - 128. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 129. Outgoing r'ship
FOUND_INto/from Plectranthus Glabratus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698226 - 130. Outgoing r'ship
FOUND_INto/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 - 131. Outgoing r'ship
FOUND_INto/from Plectranthus Mollis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698010 - 132. Outgoing r'ship
FOUND_INto/from Pogostemon Heyneanus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643833 - 133. Outgoing r'ship
FOUND_INto/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 - 134. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 135. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 136. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643360 - 137. Outgoing r'ship
FOUND_INto/from Rosa Centifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643360 - 138. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 139. Outgoing r'ship
FOUND_INto/from Salvia Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1291 - 140. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699919 - 141. Outgoing r'ship
FOUND_INto/from Salvia Verbenaca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1647 - 142. Outgoing r'ship
FOUND_INto/from Sassafras Albidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700592 - 143. Outgoing r'ship
FOUND_INto/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1119762 - 144. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 145. Outgoing r'ship
FOUND_INto/from Seseli Sibiricum (Plant) Rel Props:Reference:ISBN:9780387706375 - 146. Outgoing r'ship
FOUND_INto/from Sphagneticola Trilobata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.822431 - 147. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643343 - 148. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 149. Outgoing r'ship
FOUND_INto/from Tetradenia Riparia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3284 - 150. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1463 - 151. Outgoing r'ship
FOUND_INto/from Thuja Occidentalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698189 - 152. Outgoing r'ship
FOUND_INto/from Thuja Plicata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884774 - 153. Outgoing r'ship
FOUND_INto/from Thymbra Capitata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3393 - 154. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699336 - 155. Outgoing r'ship
FOUND_INto/from Torilis Leptophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662596 - 156. Outgoing r'ship
FOUND_INto/from Trachyspermum Ammi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1119762 - 157. Outgoing r'ship
FOUND_INto/from Trachyspermum Roxburghianum (Plant) Rel Props:Reference:ISBN:9788185042084 - 158. Outgoing r'ship
FOUND_INto/from Zingiber Chrysanthum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698113 - 159. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698277