Splenocin F
| Internal ID | a9569819-5f75-4741-a02a-2965fa753cd4 |
| 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-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H34N2O9/c1-4-5-7-13-21-25(40-27(35)19-11-8-6-9-12-19)18(3)39-29(37)23(17(2)38-28(21)36)31-26(34)20-14-10-15-22(24(20)33)30-16-32/h6,8-12,14-18,21,23,25,33H,4-5,7,13H2,1-3H3,(H,30,32)(H,31,34)/t17-,18+,21-,23+,25+/m1/s1 |
| InChI Key | FTJJUOYUUFABMY-WCWKAPRESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H34N2O9 |
| Molecular Weight | 554.60 g/mol |
| Exact Mass | 554.22643067 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| CHEMBL486475 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5405 | 54.05% |
| Caco-2 | - | 0.7962 | 79.62% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5027 | 50.27% |
| OATP2B1 inhibitior | - | 0.5776 | 57.76% |
| OATP1B1 inhibitior | - | 0.5504 | 55.04% |
| OATP1B3 inhibitior | - | 0.2773 | 27.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9322 | 93.22% |
| BSEP inhibitior | + | 0.9454 | 94.54% |
| P-glycoprotein inhibitior | + | 0.7639 | 76.39% |
| P-glycoprotein substrate | + | 0.7353 | 73.53% |
| CYP3A4 substrate | + | 0.6400 | 64.00% |
| CYP2C9 substrate | + | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | + | 0.7353 | 73.53% |
| CYP2C9 inhibition | - | 0.8109 | 81.09% |
| CYP2C19 inhibition | - | 0.8051 | 80.51% |
| CYP2D6 inhibition | - | 0.8970 | 89.70% |
| CYP1A2 inhibition | - | 0.8495 | 84.95% |
| CYP2C8 inhibition | + | 0.7974 | 79.74% |
| CYP inhibitory promiscuity | - | 0.6213 | 62.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6416 | 64.16% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9504 | 95.04% |
| Skin irritation | - | 0.8225 | 82.25% |
| Skin corrosion | - | 0.9444 | 94.44% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6768 | 67.68% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8780 | 87.80% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5627 | 56.27% |
| Acute Oral Toxicity (c) | III | 0.7585 | 75.85% |
| Estrogen receptor binding | + | 0.7653 | 76.53% |
| Androgen receptor binding | + | 0.7267 | 72.67% |
| Thyroid receptor binding | + | 0.5536 | 55.36% |
| Glucocorticoid receptor binding | + | 0.7667 | 76.67% |
| Aromatase binding | - | 0.5445 | 54.45% |
| PPAR gamma | + | 0.7684 | 76.84% |
| Honey bee toxicity | - | 0.8545 | 85.45% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 | 98.53% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.33% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.69% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.08% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 94.34% | 87.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.23% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.18% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.30% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.15% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.00% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.86% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.33% | 93.04% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.31% | 89.63% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.70% | 91.19% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.38% | 81.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.23% | 83.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.51% | 97.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.45% | 95.58% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.31% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.82% | 93.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.67% | 94.42% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.20% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.08% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 42626142 |
| LOTUS | LTS0171265 |
| wikiData | Q75059894 |