Chemical Molecules
Molecule Details
| Molecule ID | MOL96 | ||
| Compound Name | delta-Cadinol | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | delta-Cadinol |
| Synonym Name | 9435-97-3, 1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, (1R-(1alpha,4beta,4abeta,8abeta))-, Muurolol, (1R,4S,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol |
| CAS ID | 19435-97-3 |
| IUPAC Name | (1R,4S,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol |
| Molecular Formula | C15H26O |
| Chemical Safety | |
| External Database ID |
3084311 |
| Inchi | InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15+/m0/s1 |
| INCHI Key | LHYHMMRYTDARSZ-ZQDZILKHSA-N |
| Canonical SMILES | CC1=CC2C(CCC(C2CC1)(C)O)C(C)C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | - |
| Sub-Group 2 | - |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalene with a hydroxy group at position 1 and (1R,4S,4aR,8aS)-configuration makes up (-)-delta-cadinol, a cadinane sesquiterpenoid. It performs functions as both a plant and an algal metabolite. It belongs to the class of octahydronaphthalenes, is a tertiary alcohol, and is a cadinane sesquiterpenoid. It is a (+)-delta-cadinol enantiomer. |
Chemical & Physical Properties
| Molecular Weight | 222.37Â g/mol |
| LogP (Octanol-Water) | 3.3 |
| Hydrogen Donor Count | 1 |
| Bond Acceptor Count | 1 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 20.2 Ų |
| Heavy Atom Count | 16 |
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Spectra Information
Biological Activities
| Activity Name | antifungal activities |
| 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. Chang, H. T., Cheng, Y. H., Wu, C. L., Chang, S. T., Chang, T. T., & Su, Y. C. (2008). Antifungal activity of essential oil and its constituents from Calocedrus macrolepis var. formosana Florin leaf against plant pathogenic fungi. Bioresource technology, 99(14), 6266–6270. https://doi.org/10.1016/j.biortech.2007.12.005 |