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Chemical Molecules
Molecule Details
| Molecule ID | MOL84 | ||
| Compound Name | Isoaromadendrene epoxide | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | Isoaromadendrene epoxide |
| Synonym Name | Isoaromadendrene epoxide, GLKQAHXBJLGAFT-UHFFFAOYSA-N, 1,3b,6,6-Tetramethyldecahydro-1H-cyclopropa[7,8]azuleno[4,5-b]oxirene, Q67879937, 1,3b,6,6-Tetramethyldecahydro-1H-cyclopropa[7,8]azuleno[4,5-b]oxirene |
| CAS ID | |
| IUPAC Name | 2,7,7,10-tetramethyl-3-oxatetracyclo[7.3.0.02,4.06,8]dodecane |
| Molecular Formula | C15H24O |
| Chemical Safety | |
| External Database ID |
534398 |
| Inchi | InChI=1S/C15H24O/c1-8-5-6-9-12(8)13-10(14(13,2)3)7-11-15(9,4)16-11/h8-13H,5-7H2,1-4H3 |
| INCHI Key | GLKQAHXBJLGAFT-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC2C1C3C(C3(C)C)CC4C2(O4)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 |
Natural sources of isoaromadendrene epoxide include Artemisia annua, Cyperus rotundus, and other organisms about which information is currently known. |
Chemical & Physical Properties
| Molecular Weight | 220.35Â g/mol |
| LogP (Octanol-Water) | 3.8 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 1 |
| Rotable Bond Count | 0 |
| Topological Surface Area | 12.5 Ų |
| Heavy Atom Count | 16 |
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| Henry's Law Constant | |
| pKa Dissociation Constant | |
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| Molecule Density | |
| Molecule Stability | |
| Kovats retention Index | Standard polar: 1807 |
| Physical Description |
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Spectra Information
Biological Activities
| Activity Name | |
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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. |