Fibrostatin E
| Internal ID | 068d3898-e455-447a-83d7-3ae1ebf36049 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids > N-acyl-L-alpha-amino acids |
| IUPAC Name | (2R)-2-acetamido-3-[[1-hydroxy-7-(hydroxymethyl)-3-methoxy-5,8-dioxonaphthalen-2-yl]methylsulfanyl]propanoic acid |
| SMILES (Canonical) | CC(=O)NC(CSCC1=C(C=C2C(=O)C=C(C(=O)C2=C1O)CO)OC)C(=O)O |
| SMILES (Isomeric) | CC(=O)N[C@@H](CSCC1=C(C=C2C(=O)C=C(C(=O)C2=C1O)CO)OC)C(=O)O |
| InChI | InChI=1S/C18H19NO8S/c1-8(21)19-12(18(25)26)7-28-6-11-14(27-2)4-10-13(22)3-9(5-20)16(23)15(10)17(11)24/h3-4,12,20,24H,5-7H2,1-2H3,(H,19,21)(H,25,26)/t12-/m0/s1 |
| InChI Key | XMGJRXDFMZYRQG-LBPRGKRZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H19NO8S |
| Molecular Weight | 409.40 g/mol |
| Exact Mass | 409.08313774 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.52 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| 91776-44-2 |
| L-Cysteine, N-acetyl-S-((5,8-dihydro-1-hydroxy-7-(hydroxymethyl)-3-methoxy-5,8-dioxo-2-naphthalenyl)methyl)- |
| (2R)-2-acetamido-3-[[1-hydroxy-7-(hydroxymethyl)-3-methoxy-5,8-dioxonaphthalen-2-yl]methylsulfanyl]propanoic acid |
| DTXSID40238688 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9640 | 96.40% |
| Caco-2 | - | 0.8372 | 83.72% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6161 | 61.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7645 | 76.45% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.8618 | 86.18% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6574 | 65.74% |
| P-glycoprotein inhibitior | - | 0.7731 | 77.31% |
| P-glycoprotein substrate | - | 0.5125 | 51.25% |
| CYP3A4 substrate | + | 0.6296 | 62.96% |
| CYP2C9 substrate | - | 0.7987 | 79.87% |
| CYP2D6 substrate | - | 0.8737 | 87.37% |
| CYP3A4 inhibition | - | 0.8325 | 83.25% |
| CYP2C9 inhibition | - | 0.5879 | 58.79% |
| CYP2C19 inhibition | - | 0.6831 | 68.31% |
| CYP2D6 inhibition | - | 0.8598 | 85.98% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.4592 | 45.92% |
| CYP inhibitory promiscuity | - | 0.7025 | 70.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6856 | 68.56% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8998 | 89.98% |
| Skin irritation | - | 0.7917 | 79.17% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7328 | 73.28% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5094 | 50.94% |
| skin sensitisation | - | 0.8547 | 85.47% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6966 | 69.66% |
| Acute Oral Toxicity (c) | III | 0.6705 | 67.05% |
| Estrogen receptor binding | + | 0.6922 | 69.22% |
| Androgen receptor binding | + | 0.5486 | 54.86% |
| Thyroid receptor binding | + | 0.5175 | 51.75% |
| Glucocorticoid receptor binding | + | 0.5932 | 59.32% |
| Aromatase binding | + | 0.6103 | 61.03% |
| PPAR gamma | + | 0.8016 | 80.16% |
| Honey bee toxicity | - | 0.7806 | 78.06% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7449 | 74.49% |
| Fish aquatic toxicity | + | 0.9164 | 91.64% |
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 | 99.22% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.48% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.64% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.40% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.72% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.76% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.59% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.29% | 97.21% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.68% | 89.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.48% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.20% | 91.19% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.36% | 96.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.15% | 99.15% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.75% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.52% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.92% | 95.50% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 82.91% | 98.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.52% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.99% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.87% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.05% | 89.00% |
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 | 56294 |
| LOTUS | LTS0187851 |
| wikiData | Q76005522 |