Chemical Molecules
Molecule Details
| Molecule ID | MOL76 | ||
| Compound Name | alpha-Copaene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | alpha-Copaene |
| Synonym Name | Copaene |
| CAS ID | 3856-25-5 |
| IUPAC Name | (1R,2S,6S,7S,8S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene |
| Molecular Formula | C15H24 |
| Chemical Safety | Irritant, flammable, health hazard |
| External Database ID |
12303902 |
| Inchi | InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14+,15+/m0/s1 |
| INCHI Key | VLXDPFLIRFYIME-BTFPBAQTSA-N |
| Canonical SMILES | CC1=CCC2C3C1C2(CCC3C(C)C)C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | sesquiterpenoid |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
Copaene, specifically α-copaene, serves as the conventional chemical designation for a liquid hydrocarbon with an oily consistency, present in various essential oil-producing plants. Its nomenclature is linked to the resin-producing Copaifera langsdorffii, a tropical copaiba tree, where the compound was initially identified in 1914 |
Chemical & Physical Properties
| Molecular Weight | 204.35 g/mol |
| LogP (Octanol-Water) | 4.844 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 15 |
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Spectra Information
Biological Activities
| Activity Name | antimicrobial activity |
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| 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. Martins, C.deM., do Nascimento, E. A., de Morais, S. A., de Oliveira, A., Chang, R., Cunha, L. C., Martins, M. M., Martins, C. H., Moraes, T.daS., Rodrigues, P. V., da Silva, C. V., & de Aquino, F. J. (2015). Chemical Constituents and Evaluation of Antimicrobial and Cytotoxic Activities of Kielmeyera coriacea Mart. & Zucc. Essential Oils. Evidence-based complementary and alternative medicine : eCAM, 2015, 842047. https://doi.org/10.1155/2015/842047 |