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Chemical Molecules
Molecule Details
| Molecule ID | MOL94 | ||
| Compound Name | Neointermedeol | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | Neointermedeol |
| Synonym Name | Neointermedeol, 7-Epi-paradisiol, SCHEMBL14189191, DPQYOKVMVCQHMY-TUVASFSCSA-N, AKOS040740374 |
| CAS ID | |
| IUPAC Name | (1S,4aR,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol |
| Molecular Formula | C15H26O |
| Chemical Safety | |
| External Database ID |
11877394 |
| Inchi | InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,14-,15+/m1/s1 |
| INCHI Key | DPQYOKVMVCQHMY-TUVASFSCSA-N |
| Canonical SMILES | CC(=C)C1CCC2(CCCC(C2C1)(C)O)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 |
A naturally occurring substance, neointermedeol is present in Amitermes beaumonti, Geigeria burkei, and other organisms about which information is known. |
Chemical & Physical Properties
| Molecular Weight | 222.37Â g/mol |
| LogP (Octanol-Water) | 4.5 |
| 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
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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. |