Menthofuran
PubChem CID: 329983
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| Compound Synonyms | Menthofuran, 494-90-6, Menthofurane, 3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran, 3,9-Epoxy-p-mentha-3,8-diene, BENZOFURAN, 4,5,6,7-TETRAHYDRO-3,6-DIMETHYL-, p-Mentha-3,8-diene, 3,9-epoxy-, 4,5,6,7-Tetrahydro-3,6-dimethylbenzofuran, 4,5,6,7-Tetrahydro-3,6-dimethylcoumarone, 3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran, EINECS 207-795-5, UNII-LK024V9U3C, NSC 315249, LK024V9U3C, DTXSID9025534, CHEBI:50542, NSC-315249, DTXCID005534, MENTHOFURAN, (+/-)-, FEMA No. 3235, 3,9-Epoxy-(+)-p-Mentha-3,8-diene, (R)-4,5,6,7-tetrahydro-3,6-dimethylbenzofuran, 4,5,6,7-Tetrahydro-3,6-dimethyl-(R)-Benzofuran, 4,5,6,7-TETRAHYDRO-3,6-DIMETHYL-BENZOFURAN, (S)-3,6-Dimethyl-4,5,6,7-tetrahydrobenzofuran, (R)-(+)-Menthofuran, MFCD00041851, (+/-)-menthofuran, 3,8-diene, 4,5,6,7-TETRAHYDRO-3,6-DIMETHYLBENZOFURAN [FHFI], p-Mentha-3, 3,9-epoxy-, SCHEMBL1472618, CHEMBL1522900, ALBB-025049, HY-N9484, Tox21_200722, BDBM50418084, NSC315249, AKOS015906818, SB47674, NCGC00090822-01, NCGC00090822-02, NCGC00258276-01, AS-76978, CAS-494-90-6, FD132661, DB-065282, Benzofuran,5,6,7-tetrahydro-3,6-dimethyl-, NS00013203, 3,6-dimethyl-4,5,6,7-tetrahydro-benzofuran, C09868, G77589, 3,6-Dimethyl-4,5,6,7-tetrahydrobenzo[b]furan, 3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran #, Q6817554, 4,5,6,7-Tetrahydro-3,6-dimethylbenzofuran, >=95% |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | CCCCccC6)occ5C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of peppermint oil (Mentha piperita) and other Mentha subspecies as minor but essential organoleptic. It is used in peppermint oil formulations. (R)-Menthofuran is found in mentha (mint), orange mint, and herbs and spices. |
| Scaffold Graph Node Level | C1CCC2OCCC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 144.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16473, P00352, P11509, P10275, P33261, Q16236, Q9R1A7 |
| Iupac Name | 3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT210, NPT94, NPT240 |
| Xlogp | 3.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | c1cc2c(o1)CCCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGWKXXYGDYYFJU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -3.702 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.722 |
| Synonyms | (+)-3,9-epoxy-p-mentha-3,8-diene, (+)-menthofuran, (6R)-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran, (R)-(+)-Menthofuran, (R)-4,5,6,7-tetrahydro-3,6-dimethylbenzofuran, 3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran, 3,9-Epoxy-(+)-P-mentha-3,8-diene, 4,5,6,7-Tetrahydro-3,6-dimethyl-(R)-benzofuran, 4,5,6,7-Tetrahydro-3,6-dimethyl-benzofuran, benzofuran, 4,5,6,7-tetrahydro-3,6-dimethyl-, Benzofuran, 4,5,6,7-tetrahydro-3,6-dimethyl-, (R)-, Menthofuran, p-Mentha-3,8-diene, 3,9-epoxy-, (+)-, 3,9-Epoxy-p-mentha-3,8-diene, 4,5,6,7-Tetrahydro-3,6-dimethylbenzofuran, 9CI, FEMA 3235, 4,5,6,7-Tetrahydro-3,6-dimethylbenzofuran, 4,5,6,7-Tetrahydro-3,6-dimethylcoumarone, (+)-3,9-Epoxy-P-mentha-3,8-diene, (+)-Menthofuran, (6R)-3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran, (R)-4,5,6,7-tetrahydro-3,6-Dimethylbenzofuran, 3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran, 4,5,6,7-tetrahydro-3,6-Dimethyl-(R)-benzofuran, 4,5,6,7-tetrahydro-3,6-Dimethyl-benzofuran, Menthofuran, (R)-isomer, menthofuran, menthofurane |
| Esol Class | Soluble |
| Functional Groups | coc |
| Compound Name | Menthofuran |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.0103338363636363 |
| Inchi | InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3 |
| Smiles | CC1CCC2=C(C1)OC=C2C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aromatic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Spicata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
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FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699254 - 6. Outgoing r'ship
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FOUND_INto/from Carica Pennata (Plant) Rel Props:Reference: - 17. Outgoing r'ship
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FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699254 - 22. Outgoing r'ship
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FOUND_INto/from Clinopodium Bolivianum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700621 - 24. Outgoing r'ship
FOUND_INto/from Clinopodium Gilliesii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701042 - 25. Outgoing r'ship
FOUND_INto/from Clinopodium Serpyllifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697994 - 26. Outgoing r'ship
FOUND_INto/from Clinopodium Vimineum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699516 - 27. Outgoing r'ship
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FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699865 - 29. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643666 - 30. Outgoing r'ship
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FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Reference: - 39. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Curcuma Mangga (Plant) Rel Props:Reference: - 41. Outgoing r'ship
FOUND_INto/from Curcuma Montana (Plant) Rel Props:Reference: - 42. Outgoing r'ship
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FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
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FOUND_INto/from Ficus Hirta (Plant) Rel Props:Reference: - 77. Outgoing r'ship
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FOUND_INto/from Ficus Indica (Plant) Rel Props:Reference: - 79. Outgoing r'ship
FOUND_INto/from Ficus Infectoria (Plant) Rel Props:Reference: - 80. Outgoing r'ship
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FOUND_INto/from Ficus Maxima (Plant) Rel Props:Reference: - 82. Outgoing r'ship
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FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643666 - 109. Outgoing r'ship
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FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20521531 - 119. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700989 - 120. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643666 - 121. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.910710 - 122. Outgoing r'ship
FOUND_INto/from Liatris Spicata (Plant) Rel Props:Reference: - 123. Outgoing r'ship
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FOUND_INto/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1487343 - 125. Outgoing r'ship
FOUND_INto/from Liriope Spicata (Plant) Rel Props:Reference: - 126. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.775081 - 127. Outgoing r'ship
FOUND_INto/from Luisia Tenuifolia (Plant) Rel Props:Reference: - 128. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1914 - 129. Outgoing r'ship
FOUND_INto/from Mentha Aquatica (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 130. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 131. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Reference: - 132. Outgoing r'ship
FOUND_INto/from Mentha Cardiaca (Plant) Rel Props:Reference: - 133. Outgoing r'ship
FOUND_INto/from Mentha Cordifolia (Plant) Rel Props:Reference: - 134. Outgoing r'ship
FOUND_INto/from Mentha Diemenica (Plant) Rel Props:Reference: - 135. Outgoing r'ship
FOUND_INto/from Mentha Gattefossei (Plant) Rel Props:Reference: - 136. Outgoing r'ship
FOUND_INto/from Mentha Grandiflora (Plant) Rel Props:Reference: - 137. Outgoing r'ship
FOUND_INto/from Mentha Incana (Plant) Rel Props:Reference: - 138. Outgoing r'ship
FOUND_INto/from Mentha Japonica (Plant) Rel Props:Reference: - 139. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 140. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1914 - 141. Outgoing r'ship
FOUND_INto/from Mentha Pulegiformis (Plant) Rel Props:Reference: - 142. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699269 - 143. Outgoing r'ship
FOUND_INto/from Mentha Requienii (Plant) Rel Props:Reference: - 144. Outgoing r'ship
FOUND_INto/from Mentha Rotundifolia (Plant) Rel Props:Reference: - 145. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 146. Outgoing r'ship
FOUND_INto/from Mentha Suaveolens (Plant) Rel Props:Reference: - 147. Outgoing r'ship
FOUND_INto/from Mentha Sylvestris (Plant) Rel Props:Reference: - 148. Outgoing r'ship
FOUND_INto/from Mentha Timija (Plant) Rel Props:Reference: - 149. Outgoing r'ship
FOUND_INto/from Mentha X (Plant) Rel Props:Reference: - 150. Outgoing r'ship
FOUND_INto/from Monodora Tenuifolia (Plant) Rel Props:Reference: - 151. Outgoing r'ship
FOUND_INto/from Moullava Spicata (Plant) Rel Props:Reference: - 152. Outgoing r'ship
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FOUND_INto/from Ocimum Gratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1487343 - 154. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698713 - 155. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699865 - 156. Outgoing r'ship
FOUND_INto/from Osyris Tenuifolia (Plant) Rel Props:Reference: - 157. Outgoing r'ship
FOUND_INto/from Pachira Aquatica (Plant) Rel Props:Reference: - 158. Outgoing r'ship
FOUND_INto/from Pelargonium X (Plant) Rel Props:Reference: - 159. Outgoing r'ship
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FOUND_INto/from Ranunculus Arvensis (Plant) Rel Props:Reference: - 163. Outgoing r'ship
FOUND_INto/from Roemeria Carica (Plant) Rel Props:Reference: - 164. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813229 - 165. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700989 - 166. Outgoing r'ship
FOUND_INto/from Rotula Aquatica (Plant) Rel Props:Reference: - 167. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1914 - 168. Outgoing r'ship
FOUND_INto/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1119762 - 169. Outgoing r'ship
FOUND_INto/from Schenkia Spicata (Plant) Rel Props:Reference: - 170. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1278405 - 171. Outgoing r'ship
FOUND_INto/from Schizonepeta Multifida (Plant) Rel Props:Reference: - 172. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 173. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuisfolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 174. Outgoing r'ship
FOUND_INto/from Senegalia Tenuifolia (Plant) Rel Props:Reference: - 175. Outgoing r'ship
FOUND_INto/from Sinapis Arvensis (Plant) Rel Props:Reference: - 176. Outgoing r'ship
FOUND_INto/from Sonchus Arvensis (Plant) Rel Props:Reference: - 177. Outgoing r'ship
FOUND_INto/from Spergula Arvensis (Plant) Rel Props:Reference: - 178. Outgoing r'ship
FOUND_INto/from Stellaria Aquatica (Plant) Rel Props:Reference: - 179. Outgoing r'ship
FOUND_INto/from Stephania Longa (Plant) Rel Props:Reference: - 180. Outgoing r'ship
FOUND_INto/from Symphytum X (Plant) Rel Props:Reference: - 181. Outgoing r'ship
FOUND_INto/from Symplocos Spicata (Plant) Rel Props:Reference: - 182. Outgoing r'ship
FOUND_INto/from Tagetes Tenuifolia (Plant) Rel Props:Reference: - 183. Outgoing r'ship
FOUND_INto/from Tanacetum Nubigenum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643659 - 184. Outgoing r'ship
FOUND_INto/from Taxus X (Plant) Rel Props:Reference: - 185. Outgoing r'ship
FOUND_INto/from Teucrium Scordium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700303 - 186. Outgoing r'ship
FOUND_INto/from Thymbra Spicata (Plant) Rel Props:Reference: - 187. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1914 - 188. Outgoing r'ship
FOUND_INto/from Torilis Arvensis (Plant) Rel Props:Reference: - 189. Outgoing r'ship
FOUND_INto/from Trachyspermum Ammi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1119762 - 190. Outgoing r'ship
FOUND_INto/from Veronica Anagallis (Plant) Rel Props:Reference: - 191. Outgoing r'ship
FOUND_INto/from Veronica Arvensis (Plant) Rel Props:Reference: - 192. Outgoing r'ship
FOUND_INto/from Wagatea Spicata (Plant) Rel Props:Reference: - 193. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1487343