CID 139587966
| Internal ID | dd9b7363-a41c-421f-b3ef-17d3eba3cf96 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | [(8E,10E,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] 2-(cyclohexanecarbonylamino)propanoate |
| SMILES (Canonical) | CC1C(CC=CC=CC=CC(CC(=O)NC2=CC(=CC(=C2)CCC=C(C1O)C)O)OC)OC(=O)C(C)NC(=O)C3CCCCC3 |
| SMILES (Isomeric) | CC1C(C/C=C/C=C/C=CC(CC(=O)NC2=CC(=CC(=C2)CC/C=C(\C1O)/C)O)OC)OC(=O)C(C)NC(=O)C3CCCCC3 |
| InChI | InChI=1S/C36H50N2O7/c1-24-14-13-15-27-20-29(22-30(39)21-27)38-33(40)23-31(44-4)18-11-6-5-7-12-19-32(25(2)34(24)41)45-36(43)26(3)37-35(42)28-16-9-8-10-17-28/h5-7,11-12,14,18,20-22,25-26,28,31-32,34,39,41H,8-10,13,15-17,19,23H2,1-4H3,(H,37,42)(H,38,40)/b6-5+,12-7+,18-11?,24-14- |
| InChI Key | WACCDLYIHBADOZ-XYZOLWCQSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C36H50N2O7 |
| Molecular Weight | 622.80 g/mol |
| Exact Mass | 622.36180194 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 5.90 |
| 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 | 99.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.10% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.67% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.80% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.68% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.57% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.58% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.41% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.12% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.52% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.49% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.86% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.83% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.85% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.25% | 99.15% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.60% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.21% | 96.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.06% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.47% | 89.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.90% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.80% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.13% | 90.08% |
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.
| There are no matching plants. |
| PubChem | 139587966 |
| LOTUS | LTS0085156 |
| wikiData | Q104394357 |