Chemical Molecules
Molecule Details
| Molecule ID | MOL98 | ||
| Compound Name | alpha-Thujene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | alpha-Thujene |
| Synonym Name | 3917-48-4, RN746W3HMX, UNII-RN746W3HMX, (1R,5S)-5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene |
| CAS ID | 3917-48-4 |
| IUPAC Name | (1R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene |
| Molecular Formula | C10H16 |
| Chemical Safety | |
| External Database ID |
637518 |
| Inchi | InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m1/s1 |
| INCHI Key | KQAZVFVOEIRWHN-NXEZZACHSA-N |
| Canonical SMILES | CC1=CCC2(C1C2)C(C)C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | - |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
(-)-alpha-Thujene is a naturally occurring compound present in Thuja occidentalis, Thymus camphoratus, and other species for which information is obtainable. |
Chemical & Physical Properties
| Molecular Weight | 136.23Â g/mol |
| LogP (Octanol-Water) | 2.8 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 10 |
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| Physical Description |
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Spectra Information
Biological Activities
| Activity Name | antimicrobial activity |
| Molecule Target | |
| Comment |
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| References |
1. Xiong, G., Wu, Z., Yi, J., Fu, L., Yang, Z., Hsieh, C., ... & Cao, D. (2021). ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic acids research, 49(W1), W5-W14. 2. Kim, S., Chen, J., Cheng, T., Gindulyte, A., He, J., He, S., ... & Bolton, E. E. (2019). PubChem 2019 update: improved access to chemical data. Nucleic acids research, 47(D1), D1102-D1109. 3. Kalalinia, F., Behravan, J., Ramezani, M., Hassanzadeh, M. K., & Asadipour, A. (2008). Chemical Composition, Moderate In Vitro Antibacterial and Antifungal Activity of the Essential Oil of Pistacia vera L. and it’s Major Constituents. Journal of Essential Oil Bearing Plants, 11(4), 376–383. https://doi.org/10.1080/0972060X.2008.10643643 |