[(1S,2R,6R,7S,9S,11S,12S)-11-acetyloxy-1-[2-acetyloxy-2-(furan-3-yl)ethyl]-12-methyl-8-oxospiro[10-oxatricyclo[7.2.1.02,7]dodecane-6,2'-oxirane]-7-yl]methyl acetate
Internal ID | 51da43ca-0f38-4d44-94b4-0e26e3743bde |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
IUPAC Name | [(1S,2R,6R,7S,9S,11S,12S)-11-acetyloxy-1-[2-acetyloxy-2-(furan-3-yl)ethyl]-12-methyl-8-oxospiro[10-oxatricyclo[7.2.1.02,7]dodecane-6,2'-oxirane]-7-yl]methyl acetate |
SMILES (Canonical) | CC1C2C(=O)C3(C(C1(C(O2)OC(=O)C)CC(C4=COC=C4)OC(=O)C)CCCC35CO5)COC(=O)C |
SMILES (Isomeric) | C[C@@H]1[C@H]2C(=O)[C@@]3([C@@H]([C@@]1([C@@H](O2)OC(=O)C)CC(C4=COC=C4)OC(=O)C)CCC[C@]35CO5)COC(=O)C |
InChI | InChI=1S/C26H32O10/c1-14-21-22(30)26(13-32-15(2)27)20(6-5-8-24(26)12-33-24)25(14,23(36-21)35-17(4)29)10-19(34-16(3)28)18-7-9-31-11-18/h7,9,11,14,19-21,23H,5-6,8,10,12-13H2,1-4H3/t14-,19?,20-,21+,23-,24+,25-,26+/m1/s1 |
InChI Key | NVXHMXWENIMUMU-DPBHEFNUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H32O10 |
Molecular Weight | 504.50 g/mol |
Exact Mass | 504.19954721 g/mol |
Topological Polar Surface Area (TPSA) | 131.00 Ų |
XlogP | 1.80 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.15% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 92.73% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.45% | 97.25% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.29% | 94.80% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.07% | 82.69% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.63% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.38% | 97.09% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.87% | 83.82% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.85% | 89.00% |
CHEMBL5028 | O14672 | ADAM10 | 84.57% | 97.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.40% | 91.07% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.05% | 93.04% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.33% | 90.17% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.16% | 95.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.04% | 95.89% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.93% | 94.73% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.24% | 99.23% |
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.
Teucrium cossonii |
PubChem | 101635447 |
LOTUS | LTS0189736 |
wikiData | Q105186462 |