bisandrographolide B
| Internal ID | b7190af7-3e1a-4f4c-90dc-6285176eddf3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4-[(E)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2H-furan-5-one |
| SMILES (Canonical) | CC12CCC(C(C1CCC(=C)C2C=CC3=CC(OC3=O)C4(C(=C)CCC5C4(CCC(C5(C)CO)O)C)CCC6=CCOC6=O)(C)CO)O |
| SMILES (Isomeric) | CC12CCC(C(C1CCC(=C)C2/C=C/C3=CC(OC3=O)C4(C(=C)CCC5C4(CCC(C5(C)CO)O)C)CCC6=CCOC6=O)(C)CO)O |
| InChI | InChI=1S/C40H56O8/c1-24-7-11-29-36(3,17-14-31(43)37(29,4)22-41)28(24)10-9-27-21-33(48-35(27)46)40(19-13-26-16-20-47-34(26)45)25(2)8-12-30-38(5,23-42)32(44)15-18-39(30,40)6/h9-10,16,21,28-33,41-44H,1-2,7-8,11-15,17-20,22-23H2,3-6H3/b10-9+ |
| InChI Key | KGWOHBUSDGJUAQ-MDZDMXLPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H56O8 |
| Molecular Weight | 664.90 g/mol |
| Exact Mass | 664.39751874 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 6.30 |
| CHEMBL503488 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.85% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.69% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.98% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.79% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.67% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.15% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.17% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.93% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.44% | 99.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.68% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.26% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.48% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.12% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.04% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Andrographis paniculata |
| PubChem | 44575280 |
| LOTUS | LTS0272826 |
| wikiData | Q105141011 |