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Andrographolide
MOL1| Molecule ID | MOL1 |
| Compound Name | Andrographolide |
| Synonyms | Andrographolide, 5508-58-7, CHEBI:65408, HMPL004, UNII-410105JHGR |
| CAS ID | 5508-58-7 |
| IUPAC Name | (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.4 g/mol g/mol |
| Molecule Type | Natural |
| Group | Phytochemicals |
3D Structure (JSmol)
JSmol
Chemical and Physical Properties
| Molecular Weight | 350.4 g/mol g/mol |
| LogP (Octanol-Water) | 1.580 |
| Hydrogen Donor Count | 3 |
| Hydrogen Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Topological Surface Area | 87 Ų Ų |
| Heavy Atom Count | 25 |
| Melting Point | 1 |
| Boiling Point | 1 |
| Water Solubility | 1 |
| Henry's Law Constant | 1 |
| pKa Dissociation Constant | 1 |
| Vapour Pressure | 1 |
| Molecule Density | 0.96 |
| Molecular Stability | 1 |
| Kovats Retention Index | 1 |
| Physical Description | <p>xyz</p> |
Chemical Identifiers
| InChI | InChI=1S/C20H30O5/c1-12-4-7-16-19(2,... |
| InChI Key | BOJKULTULYSRAS-OTESTREVSA-N |
| Canonical SMILES | CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O... |
| Molecular Type | Natural |
| Sub-group 1 | Terpenoids (Isoprenoids) |
| Sub-group 2 | Diterpenes |
| Sub-group 3 | - |
| Sub-group 4 | - |
| Sub-group 5 | - |
Spectral Information
| Spectra Type | IR Spectra |
| Spectra Name | FIIR Spectra |
| Spectra Test | spectra |
| Spectra Reference | NA |
Biological Activities
| Activity Name | anti-inflammatory, antibacterial, antivirus, antitumor |
| Molecule Target | multiple cellular targets |
| Comment | <p>xyz</p> |
| References | <p>xyz</p> |
Plant Source
| Plant Name | Andrographis paniculata |
| Family | Acanthaceae |
| Plant Name | Andrographis paniculata |
| Family | Acanthaceae |
Crude Drugs
| Drug Part | Aerial Part |