Dehydroandrographolide Succinate (DAS), extracted from herbal medicine Andrographis paniculata (Burm f) Nees, is widely used for the treatment of viral pneumonia and viral upper respiratory tract infections because of its immunostimulatory, anti-infective and anti-inflammatory effect.
| ALogP | 1.553 |
|---|---|
| hba_count | 7 |
| Enlace rotable | 13 |
| Sonrisas canónicas | CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)COC(=O)CCC(=O)[O-])OC(=O)CCC(=O)O.[K+] |
|---|---|
| IUPAC Name | potassium;4-[[(1R,2R,4aR,5R,8aS)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoate |
| InChIKey | ASSFASHREXZFDB-IPPKWHAOSA-M |
| INCHI | 1S/C28H36O10.K/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30;/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32);/q;+1/p-1/b6-5+;/t19-,20+,21-,27+,28+;/m1./s1 |
| Isómeros SMILES | C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)COC(=O)CCC(=O)[O-])OC(=O)CCC(=O)O.[K+] |
| Peso molecular | 570.67 |
| Reaxy-Rn | 55380945 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=55380945&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Clase | Prenol lipids |
| Subclass | Terpene lactones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diterpene lactones |
| Alternative Parents | Colensane and clerodane diterpenoids Pentacarboxylic acids and derivatives Fatty acid esters Butenolides Enoate esters Lactones Carboxylic acid salts Oxacyclic compounds Carboxylic acids Organic potassium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Diterpene lactone - Diterpenoid - Clerodane diterpenoid - Pentacarboxylic acid or derivatives - Fatty acid ester - 2-furanone - Fatty acyl - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid salt - Lactone - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organic alkali metal salt - Organoheterocyclic compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic potassium salt - Organic oxide - Organic salt - Organooxygen compound - Organic cation - Aliphatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. |
| External Descriptors | Not available |
| DMSO (mg/ml) Solubilidad máxima | 10 |
|---|---|
| DMSO (mM) Solubilidad máxima | 17.52326213 |
| Peso molecular | 570.700 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 13 |
| Exact Mass | 570.187 Da |
| Monoisotopic Mass | 570.187 Da |
| Topological Polar Surface Area | 156.000 Ų |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Complexity | 1060.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 2 |
