Splenocin B
| Internal ID | 31ee5879-f144-4820-9cfc-4dd2031544a9 |
| 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] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H32N2O9/c1-15(2)26(34)39-24-17(4)38-28(36)22(30-25(33)19-11-8-12-21(23(19)32)29-14-31)16(3)37-27(35)20(24)13-18-9-6-5-7-10-18/h5-12,14-17,20,22,24,32H,13H2,1-4H3,(H,29,31)(H,30,33)/t16-,17+,20-,22+,24+/m1/s1 |
| InChI Key | POEKVQXERPXKAO-NIBHENIISA-N |
| Popularity | 3 references 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 | 4.00 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| CHEMBL488533 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6887 | 68.87% |
| Caco-2 | - | 0.7261 | 72.61% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6427 | 64.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3651 | 36.51% |
| OATP1B3 inhibitior | + | 0.8472 | 84.72% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9651 | 96.51% |
| P-glycoprotein inhibitior | + | 0.8017 | 80.17% |
| P-glycoprotein substrate | + | 0.6202 | 62.02% |
| CYP3A4 substrate | + | 0.6371 | 63.71% |
| CYP2C9 substrate | + | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | + | 0.5661 | 56.61% |
| CYP2C9 inhibition | - | 0.7439 | 74.39% |
| CYP2C19 inhibition | - | 0.7959 | 79.59% |
| CYP2D6 inhibition | - | 0.9236 | 92.36% |
| CYP1A2 inhibition | - | 0.8482 | 84.82% |
| CYP2C8 inhibition | + | 0.5911 | 59.11% |
| CYP inhibitory promiscuity | - | 0.5167 | 51.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9154 | 91.54% |
| Carcinogenicity (trinary) | Non-required | 0.6133 | 61.33% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9454 | 94.54% |
| Skin irritation | - | 0.8624 | 86.24% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6726 | 67.26% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9055 | 90.55% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5942 | 59.42% |
| Acute Oral Toxicity (c) | III | 0.7004 | 70.04% |
| Estrogen receptor binding | + | 0.7796 | 77.96% |
| Androgen receptor binding | + | 0.7325 | 73.25% |
| Thyroid receptor binding | + | 0.6797 | 67.97% |
| Glucocorticoid receptor binding | + | 0.8176 | 81.76% |
| Aromatase binding | - | 0.5705 | 57.05% |
| PPAR gamma | + | 0.7848 | 78.48% |
| Honey bee toxicity | - | 0.7161 | 71.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9639 | 96.39% |
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 | 97.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.03% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.56% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.07% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.54% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.90% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.68% | 99.23% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.75% | 93.04% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.38% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.14% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.89% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.17% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.11% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.88% | 93.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.27% | 85.83% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.07% | 92.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.84% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 80.74% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.48% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.45% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.27% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 42626067 |
| LOTUS | LTS0167603 |
| wikiData | Q105212356 |