Splenocin I
| Internal ID | e600f0dd-1b66-4bab-9b59-50a3fa67ae1a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | [(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H30N2O9/c1-18-25(33-28(36)22-14-9-15-24(26(22)35)32-17-34)31(39)41-19(2)27(42-29(37)21-12-7-4-8-13-21)23(30(38)40-18)16-20-10-5-3-6-11-20/h3-15,17-19,23,25,27,35H,16H2,1-2H3,(H,32,34)(H,33,36)/t18-,19+,23-,25+,27+/m1/s1 |
| InChI Key | CDFGTWCLDDDNOL-YMWAZFFASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H30N2O9 |
| Molecular Weight | 574.60 g/mol |
| Exact Mass | 574.19513054 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 4.60 |
| ((2R,3S,6S,7R,8R)-8-benzyl-3-((3-formamido-2-hydroxybenzoyl)amino)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl) benzoate |
| [(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate |
| N-((2R,3S,6S,7R,8R)-7-(Benzoyloxy)-8-benzyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl)-2-hydroxy-3-((hydroxymethylidene)amino)benzene-1-carboximidate |
| N-[(2R,3S,6S,7R,8R)-7-(Benzoyloxy)-8-benzyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate |
| RefChem:184982 |
| CHEMBL502486 |
| CHEBI:215592 |
| [(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-ormamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.25% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.94% | 89.34% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.85% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.33% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.22% | 90.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 91.81% | 87.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.79% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.36% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.62% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.48% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.20% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.96% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.27% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.98% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.82% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.94% | 91.19% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.82% | 93.04% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.94% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.89% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.51% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 42626144 |
| LOTUS | LTS0091502 |
| wikiData | Q104954343 |