4-[2-hydroxy-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Internal ID | ad791d15-2014-4d73-8d46-9a24eec0a560 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | 4-[2-hydroxy-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
SMILES (Canonical) | CC12CCC(C(C1CCC(=C)C2C(CC3=CCOC3=O)O)(C)CO)O |
SMILES (Isomeric) | CC12CCC(C(C1CCC(=C)C2C(CC3=CCOC3=O)O)(C)CO)O |
InChI | InChI=1S/C20H30O5/c1-12-4-5-15-19(2,8-6-16(23)20(15,3)11-21)17(12)14(22)10-13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3 |
InChI Key | BNLCOXWUZAOLDT-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H30O5 |
Molecular Weight | 350.40 g/mol |
Exact Mass | 350.20932405 g/mol |
Topological Polar Surface Area (TPSA) | 87.00 Ų |
XlogP | 2.30 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.49% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.74% | 91.11% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.63% | 100.00% |
CHEMBL2581 | P07339 | Cathepsin D | 91.49% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.63% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.59% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.49% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.11% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.65% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.33% | 95.89% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.29% | 99.23% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.78% | 82.69% |
CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.76% | 97.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.53% | 92.62% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.04% | 95.89% |
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 | 73074617 |
LOTUS | LTS0249448 |
wikiData | Q104938871 |