[(1S,3S,4S,4aR,8R,8aR)-8a-(acetyloxymethyl)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 2-methylbutanoate
Internal ID | 11c23e8a-cf8e-47d8-97c0-efbae2dc6f5a |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
IUPAC Name | [(1S,3S,4S,4aR,8R,8aR)-8a-(acetyloxymethyl)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 2-methylbutanoate |
SMILES (Canonical) | CCC(C)C(=O)OC1CC(C(C2C1(C3(CCC2)CO3)COC(=O)C)(C)C(CC4=CC(=O)OC4)OC(=O)C)(C)O |
SMILES (Isomeric) | CCC(C)C(=O)O[C@H]1C[C@]([C@]([C@@H]2[C@@]1([C@]3(CCC2)CO3)COC(=O)C)(C)[C@H](CC4=CC(=O)OC4)OC(=O)C)(C)O |
InChI | InChI=1S/C29H42O10/c1-7-17(2)25(33)39-23-13-26(5,34)27(6,22(38-19(4)31)11-20-12-24(32)35-14-20)21-9-8-10-28(15-37-28)29(21,23)16-36-18(3)30/h12,17,21-23,34H,7-11,13-16H2,1-6H3/t17?,21-,22+,23+,26+,27+,28+,29+/m1/s1 |
InChI Key | UFLLETJLCWNADQ-QHJWLKAGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H42O10 |
Molecular Weight | 550.60 g/mol |
Exact Mass | 550.27779753 g/mol |
Topological Polar Surface Area (TPSA) | 138.00 Ų |
XlogP | 2.50 |
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 | 98.16% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.80% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 97.77% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.60% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.08% | 82.69% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.34% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.19% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.42% | 100.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.63% | 90.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.98% | 89.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.77% | 92.62% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.69% | 95.71% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.62% | 99.23% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.15% | 86.33% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.97% | 97.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.47% | 95.89% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.73% | 89.50% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.11% | 96.61% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.07% | 96.47% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.76% | 92.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.29% | 100.00% |
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 alpina |
PubChem | 101681760 |
LOTUS | LTS0030050 |
wikiData | Q105271958 |