[(1S,3S,4S,4aR,8R,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-8a-(hydroxymethyl)-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 2-methylpropanoate
Internal ID | ce86931f-ff48-49d7-a65e-1a2621eb5b62 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
IUPAC Name | [(1S,3S,4S,4aR,8R,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-8a-(hydroxymethyl)-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 2-methylpropanoate |
SMILES (Canonical) | CC(C)C(=O)OC1CC(C(C2C1(C3(CCC2)CO3)CO)(C)C(CC4=CC(=O)OC4)OC(=O)C)(C)O |
SMILES (Isomeric) | CC(C)C(=O)O[C@H]1C[C@]([C@]([C@@H]2[C@@]1([C@]3(CCC2)CO3)CO)(C)[C@H](CC4=CC(=O)OC4)OC(=O)C)(C)O |
InChI | InChI=1S/C26H38O9/c1-15(2)22(30)35-20-11-23(4,31)24(5,18-7-6-8-25(14-33-25)26(18,20)13-27)19(34-16(3)28)9-17-10-21(29)32-12-17/h10,15,18-20,27,31H,6-9,11-14H2,1-5H3/t18-,19+,20+,23+,24+,25+,26+/m1/s1 |
InChI Key | IEVOIZMETCMOBR-KCNFHIIESA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H38O9 |
Molecular Weight | 494.60 g/mol |
Exact Mass | 494.25158279 g/mol |
Topological Polar Surface Area (TPSA) | 132.00 Ų |
XlogP | 1.60 |
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 | 99.15% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.37% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 96.80% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.39% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.49% | 82.69% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.03% | 97.25% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.52% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.14% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.93% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.15% | 89.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.09% | 90.17% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.67% | 92.62% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.09% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.98% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.26% | 99.23% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.02% | 91.19% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.84% | 95.71% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.70% | 96.77% |
CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.22% | 92.95% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.27% | 83.00% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.25% | 96.47% |
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.
Scutellaria orientalis |
PubChem | 162994122 |
LOTUS | LTS0114865 |
wikiData | Q105111981 |