Splenocin H
| Internal ID | 795e0ba7-693e-4d9d-8ba2-57d8cf19738c |
| 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]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H38N2O9/c1-5-6-11-18(2)16-23-27(42-29(37)21-12-8-7-9-13-21)20(4)41-31(39)25(19(3)40-30(23)38)33-28(36)22-14-10-15-24(26(22)35)32-17-34/h7-10,12-15,17-20,23,25,27,35H,5-6,11,16H2,1-4H3,(H,32,34)(H,33,36)/t18?,19-,20+,23-,25+,27+/m1/s1 |
| InChI Key | BFQCYIGAEVFXRO-RTNNLQPISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H38N2O9 |
| Molecular Weight | 582.60 g/mol |
| Exact Mass | 582.25773079 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| CHEMBL442614 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5061 | 50.61% |
| Caco-2 | - | 0.8009 | 80.09% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5237 | 52.37% |
| OATP2B1 inhibitior | - | 0.5741 | 57.41% |
| OATP1B1 inhibitior | - | 0.3944 | 39.44% |
| OATP1B3 inhibitior | - | 0.3205 | 32.05% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | + | 0.9338 | 93.38% |
| P-glycoprotein inhibitior | + | 0.7260 | 72.60% |
| P-glycoprotein substrate | + | 0.7775 | 77.75% |
| CYP3A4 substrate | + | 0.6498 | 64.98% |
| 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 | + | 0.6909 | 69.09% |
| 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 | - | 0.9409 | 94.09% |
| Skin irritation | - | 0.8209 | 82.09% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3695 | 36.95% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8735 | 87.35% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5130 | 51.30% |
| Acute Oral Toxicity (c) | III | 0.7528 | 75.28% |
| Estrogen receptor binding | + | 0.7567 | 75.67% |
| Androgen receptor binding | + | 0.7321 | 73.21% |
| Thyroid receptor binding | + | 0.5483 | 54.83% |
| Glucocorticoid receptor binding | + | 0.7518 | 75.18% |
| Aromatase binding | + | 0.5177 | 51.77% |
| PPAR gamma | + | 0.7871 | 78.71% |
| Honey bee toxicity | - | 0.8216 | 82.16% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| 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 | 99.16% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 98.20% | 89.34% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.02% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.29% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.12% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.81% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.45% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.29% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.68% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.35% | 94.73% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.09% | 87.67% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.65% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.24% | 86.33% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.38% | 95.58% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.48% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.16% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.85% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.64% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 82.86% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.02% | 93.03% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.51% | 93.31% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.06% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.94% | 96.37% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.58% | 97.25% |
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.
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| There are no matching plants. |
| PubChem | 42626287 |
| LOTUS | LTS0044194 |
| wikiData | Q77496573 |