Bisandrographolide C
| Internal ID | 86be1f4a-498e-4368-84d8-15f8414345c8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 4-[2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-[2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]-2H-furan-5-one |
| SMILES (Canonical) | CC12CCC(C(C1CCC(=C)C2CC(C3C=C(C(=O)O3)C=CC4C(=C)CCC5C4(CCC(C5(C)CO)O)C)C6=CCOC6=O)(C)CO)O |
| SMILES (Isomeric) | CC12CCC(C(C1CCC(=C)C2CC(C3C=C(C(=O)O3)C=CC4C(=C)CCC5C4(CCC(C5(C)CO)O)C)C6=CCOC6=O)(C)CO)O |
| InChI | InChI=1S/C40H56O8/c1-23-7-11-31-37(3,16-13-33(43)39(31,5)21-41)28(23)10-9-25-19-30(48-35(25)45)27(26-15-18-47-36(26)46)20-29-24(2)8-12-32-38(29,4)17-14-34(44)40(32,6)22-42/h9-10,15,19,27-34,41-44H,1-2,7-8,11-14,16-18,20-22H2,3-6H3 |
| InChI Key | WQHWOZANSOUSAY-UHFFFAOYSA-N |
| Popularity | 0 references 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 | 6.10 |
| DTXSID301098061 |
| 160498-01-1 |
| 2(5H)-Furanone, 5-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]-1-(2,5-dihydro-2-oxo-3-furanyl)ethyl]-3-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethenyl]- |
| 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 | 95.78% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.67% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.50% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.43% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.30% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.96% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.27% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.66% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.72% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.82% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.86% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.28% | 99.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.01% | 99.23% |
| CHEMBL204 | P00734 | Thrombin | 82.80% | 96.01% |
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 | 73174172 |
| LOTUS | LTS0241330 |
| wikiData | Q105310733 |