×
![]()
Widdrol
MOL24| Molecule ID | MOL24 |
| Compound Name | Widdrol |
| Synonyms | 6892-80-4 |
| CAS ID | 6892-80-4 |
| IUPAC Name | (7S,9aS)-4,4,7,9a-tetramethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol g/mol |
| Molecule Type | Natural |
| Group | Phytochemicals |
3D Structure (JSmol)
JSmol
Chemical and Physical Properties
| Molecular Weight | 222.37 g/mol g/mol |
| LogP (Octanol-Water) | 4.146 |
| Hydrogen Donor Count | 1 |
| Hydrogen Acceptor Count | 1 |
| Rotatable Bond Count | - |
| Topological Surface Area | 20.2 Ų Ų |
| Heavy Atom Count | 16 |
| Melting Point | Nil |
| Boiling Point | Nil |
| Water Solubility | Nil |
| Henry's Law Constant | Nil |
| pKa Dissociation Constant | Nil |
| Vapour Pressure | Nil |
| Molecule Density | Nil |
| Molecular Stability | Nil |
| Kovats Retention Index | Nil |
| Physical Description | <p> </p> |
Chemical Identifiers
| InChI | InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)... |
| InChI Key | BXGVVQADPFXGHD-LSDHHAIUSA-N |
| Canonical SMILES | CC1(CCCC2(C1=CCC(CC2)(C)O)C)C |
| Molecular Type | Natural |
| Sub-group 1 | Terpenoids (Isoprenoids) |
| Sub-group 2 | sesquiterpenoid |
| Sub-group 3 | - |
| Sub-group 4 | - |
| Sub-group 5 | - |
Spectral Information
| Spectra Type | MS Spectra |
| Spectra Name | HR-MS |
| Spectra Test | Spectrum |
| Spectra Reference | NA |
Biological Activities
| Activity Name | - |
| Molecule Target | - |
| Comment | <p> </p> |
| References | <ol><li>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.</li><li>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.</li><li>Kwon, H. J., Hong, Y. K., Park, C., Choi, Y. H., Yun, H. J., Lee, E. W., & Kim, B. W. (2010). Widdrol induces cell cycle arrest, associated with MCM down-regulation, in human colon adenocarcinoma cells. <i>Cancer letters</i>, <i>290</i>(1), 96-103.</li></ol> |
Plant Source
| Plant Name | No specific plant recorded |
| Family | - |