[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
Internal ID | 07a06004-9853-4e81-b14c-2867e8fab15e |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | [2-hydroxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate |
SMILES (Canonical) | CC(=O)OCC1(C2CCC(=C)C(C2(CCC1O)C)C=CC3=CCOC3=O)C |
SMILES (Isomeric) | CC(=O)OCC1(C2CCC(=C)C(C2(CCC1O)C)C=CC3=CCOC3=O)C |
InChI | InChI=1S/C22H30O5/c1-14-5-8-18-21(3,17(14)7-6-16-10-12-26-20(16)25)11-9-19(24)22(18,4)13-27-15(2)23/h6-7,10,17-19,24H,1,5,8-9,11-13H2,2-4H3 |
InChI Key | LEZFQUGXNJHTGD-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C22H30O5 |
Molecular Weight | 374.50 g/mol |
Exact Mass | 374.20932405 g/mol |
Topological Polar Surface Area (TPSA) | 72.80 Ų |
XlogP | 3.30 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.55% | 91.11% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.65% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.26% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 89.25% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.44% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.74% | 86.33% |
CHEMBL5028 | O14672 | ADAM10 | 86.59% | 97.50% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.41% | 82.69% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.80% | 97.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.04% | 99.23% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.79% | 94.45% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.46% | 90.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.85% | 96.09% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.83% | 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 | 75164174 |
LOTUS | LTS0087424 |
wikiData | Q105150897 |