Splenocin G
| Internal ID | 9e046bb6-49d3-4f1a-90c6-f4df60ae47a7 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H36N2O9/c1-4-5-6-10-14-22-26(41-28(36)20-12-8-7-9-13-20)19(3)40-30(38)24(18(2)39-29(22)37)32-27(35)21-15-11-16-23(25(21)34)31-17-33/h7-9,11-13,15-19,22,24,26,34H,4-6,10,14H2,1-3H3,(H,31,33)(H,32,35)/t18-,19+,22-,24+,26+/m1/s1 |
| InChI Key | TVMGYIUFRACTJD-HJNZNPFWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H36N2O9 |
| Molecular Weight | 568.60 g/mol |
| Exact Mass | 568.24208073 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 3.75 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| CHEMBL486685 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5061 | 50.61% |
| Caco-2 | - | 0.8002 | 80.02% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5237 | 52.37% |
| OATP2B1 inhibitior | - | 0.5727 | 57.27% |
| OATP1B1 inhibitior | - | 0.5444 | 54.44% |
| OATP1B3 inhibitior | - | 0.3205 | 32.05% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | + | 0.9423 | 94.23% |
| P-glycoprotein inhibitior | + | 0.7220 | 72.20% |
| P-glycoprotein substrate | + | 0.7411 | 74.11% |
| CYP3A4 substrate | + | 0.6475 | 64.75% |
| CYP2C9 substrate | + | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | + | 0.7989 | 79.89% |
| CYP2C9 inhibition | - | 0.8468 | 84.68% |
| CYP2C19 inhibition | - | 0.8092 | 80.92% |
| CYP2D6 inhibition | - | 0.9001 | 90.01% |
| CYP1A2 inhibition | - | 0.8526 | 85.26% |
| CYP2C8 inhibition | + | 0.8054 | 80.54% |
| CYP inhibitory promiscuity | - | 0.6296 | 62.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6652 | 66.52% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9467 | 94.67% |
| Skin irritation | - | 0.8209 | 82.09% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6988 | 69.88% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8735 | 87.35% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5648 | 56.48% |
| Acute Oral Toxicity (c) | III | 0.7528 | 75.28% |
| Estrogen receptor binding | + | 0.7814 | 78.14% |
| Androgen receptor binding | + | 0.7353 | 73.53% |
| Thyroid receptor binding | + | 0.5388 | 53.88% |
| Glucocorticoid receptor binding | + | 0.7792 | 77.92% |
| Aromatase binding | - | 0.5058 | 50.58% |
| PPAR gamma | + | 0.7871 | 78.71% |
| Honey bee toxicity | - | 0.8550 | 85.50% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 98.34% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.31% | 91.49% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.04% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.27% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.11% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 93.21% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.07% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.75% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.60% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.30% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.38% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.96% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.73% | 93.04% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.81% | 83.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.70% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 82.51% | 97.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.31% | 95.58% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.12% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.82% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.50% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.46% | 94.42% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.40% | 93.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.33% | 95.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.27% | 93.03% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.24% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 42626143 |
| LOTUS | LTS0231292 |
| wikiData | Q75069398 |