×
![]()
Chemical Molecules
Molecule Details
| Molecule ID | MOL1 | ||
| Compound Name | Andrographolide | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
|
Primary Details
| Compound Name | Andrographolide |
| Synonym Name | 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 |
| Chemical Safety | Irritant |
| External Database ID |
5318517 |
| Inchi | InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 |
| INCHI Key | BOJKULTULYSRAS-OTESTREVSA-N |
| Canonical SMILES | CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | Diterpenes |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
Andrographolide, extracted from the leaves and roots of Andrographis paniculata, is a labdane diterpenoid known for its anti-HIV, anti-inflammatory, and antineoplastic properties. It functions as a metabolite and serves as both an anti-inflammatory and anti-HIV agent. Furthermore, it acts as an antineoplastic agent and possesses characteristics of a gamma-lactone, primary alcohol, secondary alcohol, labdane diterpenoid, and carbobicyclic compound. |
Chemical & Physical Properties
| Molecular Weight | 350.4 g/mol |
| LogP (Octanol-Water) | 1.580 |
| Hydrogen Donor Count | 3 |
| Bond Acceptor Count | 5 |
| Rotable Bond Count | 3 |
| Topological Surface Area | 87 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 |
| Molecule Stability | 1 |
| Kovats retention Index | 1 |
| Physical Description |
xyz |
Spectra Information
|
Spectra Type : IR Spectra Spectra Name : FIIR Spectra Spectra Text : spectra Spectra Reference : NA |
Biological Activities
| Activity Name | anti-inflammatory, antibacterial, antivirus, antitumor |
| Molecule Target | multiple cellular targets |
| Comment |
xyz |
| References |
xyz |
Other Details
|
Title : xyz Description : xyz |