splenocin E
| Internal ID | 807cfc08-c54c-4416-a364-3e9821716075 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate |
| SMILES (Canonical) | CCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C3=CC=CC=C3 |
| SMILES (Isomeric) | CCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C3=CC=CC=C3 |
| InChI | InChI=1S/C28H32N2O9/c1-4-5-12-20-24(39-26(34)18-10-7-6-8-11-18)17(3)38-28(36)22(16(2)37-27(20)35)30-25(33)19-13-9-14-21(23(19)32)29-15-31/h6-11,13-17,20,22,24,32H,4-5,12H2,1-3H3,(H,29,31)(H,30,33)/t16-,17+,20-,22+,24+/m1/s1 |
| InChI Key | GDMFHVAWBYMLCR-NIBHENIISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H32N2O9 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.21078060 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| CHEMBL485859 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5650 | 56.50% |
| Caco-2 | - | 0.7539 | 75.39% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5015 | 50.15% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | - | 0.5210 | 52.10% |
| OATP1B3 inhibitior | - | 0.2283 | 22.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | + | 0.9364 | 93.64% |
| P-glycoprotein inhibitior | + | 0.7942 | 79.42% |
| P-glycoprotein substrate | + | 0.7188 | 71.88% |
| CYP3A4 substrate | + | 0.6316 | 63.16% |
| CYP2C9 substrate | + | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | + | 0.6625 | 66.25% |
| CYP2C9 inhibition | - | 0.7683 | 76.83% |
| CYP2C19 inhibition | - | 0.8045 | 80.45% |
| CYP2D6 inhibition | - | 0.9120 | 91.20% |
| CYP1A2 inhibition | - | 0.8390 | 83.90% |
| CYP2C8 inhibition | + | 0.7987 | 79.87% |
| CYP inhibitory promiscuity | - | 0.6072 | 60.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6403 | 64.03% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9479 | 94.79% |
| Skin irritation | - | 0.8249 | 82.49% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6864 | 68.64% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8839 | 88.39% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5791 | 57.91% |
| Acute Oral Toxicity (c) | III | 0.7501 | 75.01% |
| Estrogen receptor binding | + | 0.7492 | 74.92% |
| Androgen receptor binding | + | 0.7154 | 71.54% |
| Thyroid receptor binding | + | 0.5728 | 57.28% |
| Glucocorticoid receptor binding | + | 0.7846 | 78.46% |
| Aromatase binding | - | 0.5874 | 58.74% |
| PPAR gamma | + | 0.7717 | 77.17% |
| Honey bee toxicity | - | 0.8578 | 85.78% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9837 | 98.37% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.76% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.27% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.49% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.15% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.20% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.18% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.37% | 87.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.14% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.35% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.30% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.37% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.90% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.92% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.28% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.93% | 94.42% |
| CHEMBL5028 | O14672 | ADAM10 | 82.33% | 97.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.20% | 81.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.03% | 83.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.82% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.77% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.73% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 42626286 |
| LOTUS | LTS0235720 |
| wikiData | Q77515809 |