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Chemical Molecules
Molecule Details
| Molecule ID | MOL3 | ||
| Compound Name | Neoandrographolide | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | Neoandrographolide |
| Synonym Name | Neoandrographolide, 27215-14-1, Neoandrographiside, (-)-neoandrographolide, and XBY0Z806J2 |
| CAS ID | 27215-14-1 |
| IUPAC Name | 4-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| Molecular Formula | C26H40O8 |
| Chemical Safety | Irritant |
| External Database ID |
9848024 |
| Inchi | InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1 |
| INCHI Key | YGCYRQKJYWQXHG-RDNQFMDVSA-N |
| Canonical SMILES | CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COC4C(C(C(C(O4)CO)O)O)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 |
Neoandrographolide is a diterpene glycoside |
Chemical & Physical Properties
| Molecular Weight | 480.6 g/mol |
| LogP (Octanol-Water) | 2.271 |
| Hydrogen Donor Count | 4 |
| Bond Acceptor Count | 8 |
| Rotable Bond Count | 7 |
| Topological Surface Area | 132.75 Ų |
| Heavy Atom Count | 34 |
| 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 |
1 |
Spectra Information
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Spectra Type : IR Spectra Spectra Name : AIR-IR Spectra Spectra Text : spectra Spectra Reference : NA |
Biological Activities
| Activity Name | anti-inflammatory, antibacterial, antivirus, antitumor |
| Molecule Target | multiple cellular targets |
| Comment |
NA |
| References |
ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic Acids Res, 2021, 49(W1):W5-W14. PMID:33893803 |
Other Details
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Title : xyz Description : xyz |