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Chemical Molecules
Molecule Details
| Molecule ID | MOL100 | ||
| Compound Name | delta-Cadinene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | delta-Cadinene |
| Synonym Name | "(+)-delta-Cadinene, 483-76-1, DELTA-CADINENE, (1S,8aR)-1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene, D-Cadinene |
| CAS ID | 483-76-1 |
| IUPAC Name | (1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene |
| Molecular Formula | C15H24 |
| Chemical Safety | Irritant. Health Hazard |
| External Database ID |
441005 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1 |
| INCHI Key | FUCYIEXQVQJBKY-ZFWWWQNUSA-N |
| Canonical SMILES | CC1=CC2C(CCC(=C2CC1)C)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 |
The cadinene family of sesquiterpenes includes (+)-delta-cadinene. Its double bonds are at positions 4-4a and 7-8, and its isopropyl group at position 1 is cis to the hydrogen at the nearby bridgehead carbon (the 1S,8aR-enantiomer). It is both a cadinene and a delta-cadinene. It is a delta-cadinene enantiomer. |
Chemical & Physical Properties
| Molecular Weight | 204.35Â g/mol |
| LogP (Octanol-Water) | 3.8 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 15 |
| Melting Point | 120.00 to 121.00 °C. @ 9.00 mm Hg |
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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. |