Fibrostatin D
| Internal ID | 7f038fd9-1a8d-476f-838a-0e097e8ed80d |
| 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-[(1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H19NO8S/c1-7-14(22)13-9(16(24)17(7)27-3)4-12(21)10(15(13)23)5-28-6-11(18(25)26)19-8(2)20/h4,11,21,23H,5-6H2,1-3H3,(H,19,20)(H,25,26)/t11-/m0/s1 |
| InChI Key | UJIIOEFFGQEVBT-NSHDSACASA-N |
| Popularity | 4 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 | 1.20 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| 91776-46-4 |
| P 23924D |
| L-Cysteine, N-acetyl-S-((5,8-dihydro-1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxo-2-naphthalenyl)methyl)- |
| DTXSID30919530 |
| S-[(1,3-Dihydroxy-6-methoxy-7-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)methyl]-N-(1-hydroxyethylidene)cysteine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8518 | 85.18% |
| Caco-2 | - | 0.8085 | 80.85% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.4954 | 49.54% |
| OATP2B1 inhibitior | - | 0.7151 | 71.51% |
| OATP1B1 inhibitior | + | 0.8082 | 80.82% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6426 | 64.26% |
| P-glycoprotein inhibitior | - | 0.7656 | 76.56% |
| P-glycoprotein substrate | - | 0.6048 | 60.48% |
| CYP3A4 substrate | + | 0.5850 | 58.50% |
| CYP2C9 substrate | - | 0.8045 | 80.45% |
| CYP2D6 substrate | - | 0.8835 | 88.35% |
| CYP3A4 inhibition | - | 0.9295 | 92.95% |
| CYP2C9 inhibition | - | 0.7200 | 72.00% |
| CYP2C19 inhibition | - | 0.8339 | 83.39% |
| CYP2D6 inhibition | - | 0.9089 | 90.89% |
| CYP1A2 inhibition | - | 0.7313 | 73.13% |
| CYP2C8 inhibition | - | 0.6477 | 64.77% |
| CYP inhibitory promiscuity | - | 0.8176 | 81.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8501 | 85.01% |
| Skin irritation | - | 0.7792 | 77.92% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5849 | 58.49% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5088 | 50.88% |
| skin sensitisation | - | 0.8552 | 85.52% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7131 | 71.31% |
| Acute Oral Toxicity (c) | III | 0.6459 | 64.59% |
| Estrogen receptor binding | + | 0.6356 | 63.56% |
| Androgen receptor binding | - | 0.5507 | 55.07% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5488 | 54.88% |
| Aromatase binding | + | 0.5750 | 57.50% |
| PPAR gamma | + | 0.7470 | 74.70% |
| Honey bee toxicity | - | 0.8531 | 85.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9315 | 93.15% |
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 | 99.40% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.65% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.04% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.44% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.26% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.68% | 99.15% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.67% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.07% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.97% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.93% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.21% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.45% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.40% | 98.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.73% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.38% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.34% | 96.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.01% | 95.50% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 81.88% | 98.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.20% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.14% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.11% | 97.14% |
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 | 24837310 |
| LOTUS | LTS0041285 |
| wikiData | Q76512741 |