2-Acetamido-3-[[3-(4-cyclopropyl-2-methylbuta-1,3-dienyl)-1,2-dihydroxy-1-methyl-2,3-dihydroindolizin-4-ium-8-yl]sulfanyl]propanoic acid
| Internal ID | 3bd9cb8c-3d01-4a3d-b0f5-7694c27fb181 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 2-acetamido-3-[[3-(4-cyclopropyl-2-methylbuta-1,3-dienyl)-1,2-dihydroxy-1-methyl-2,3-dihydroindolizin-4-ium-8-yl]sulfanyl]propanoic acid |
| SMILES (Canonical) | CC(=CC1C(C(C2=C(C=CC=[N+]12)SCC(C(=O)O)NC(=O)C)(C)O)O)C=CC3CC3 |
| SMILES (Isomeric) | CC(=CC1C(C(C2=C(C=CC=[N+]12)SCC(C(=O)O)NC(=O)C)(C)O)O)C=CC3CC3 |
| InChI | InChI=1S/C22H28N2O5S/c1-13(6-7-15-8-9-15)11-17-20(26)22(3,29)19-18(5-4-10-24(17)19)30-12-16(21(27)28)23-14(2)25/h4-7,10-11,15-17,20,26,29H,8-9,12H2,1-3H3,(H-,23,25,27,28)/p+1 |
| InChI Key | RILBGEGSZCNKQV-UHFFFAOYSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C22H29N2O5S+ |
| Molecular Weight | 433.50 g/mol |
| Exact Mass | 433.17971820 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.69 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-Acetamido-3-[[3-(4-cyclopropyl-2-methylbuta-1,3-dienyl)-1,2-dihydroxy-1-methyl-2,3-dihydroindolizin-4-ium-8-yl]sulfanyl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2ae0ed20-8405-11ee-af8d-8541bde3a99a.jpg "2D Structure of 2-Acetamido-3-[[3-(4-cyclopropyl-2-methylbuta-1,3-dienyl)-1,2-dihydroxy-1-methyl-2,3-dihydroindolizin-4-ium-8-yl]sulfanyl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6200 | 62.00% |
| Caco-2 | - | 0.8229 | 82.29% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4950 | 49.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8773 | 87.73% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.8846 | 88.46% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7454 | 74.54% |
| P-glycoprotein inhibitior | - | 0.6270 | 62.70% |
| P-glycoprotein substrate | + | 0.6127 | 61.27% |
| CYP3A4 substrate | + | 0.6630 | 66.30% |
| CYP2C9 substrate | + | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8552 | 85.52% |
| CYP3A4 inhibition | - | 0.8335 | 83.35% |
| CYP2C9 inhibition | - | 0.6902 | 69.02% |
| CYP2C19 inhibition | - | 0.6681 | 66.81% |
| CYP2D6 inhibition | - | 0.8340 | 83.40% |
| CYP1A2 inhibition | - | 0.6614 | 66.14% |
| CYP2C8 inhibition | + | 0.5167 | 51.67% |
| CYP inhibitory promiscuity | - | 0.6859 | 68.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5441 | 54.41% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9815 | 98.15% |
| Skin irritation | - | 0.7611 | 76.11% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6997 | 69.97% |
| Micronuclear | + | 0.8059 | 80.59% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8296 | 82.96% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5854 | 58.54% |
| Acute Oral Toxicity (c) | III | 0.5545 | 55.45% |
| Estrogen receptor binding | + | 0.7288 | 72.88% |
| Androgen receptor binding | + | 0.6093 | 60.93% |
| Thyroid receptor binding | + | 0.6222 | 62.22% |
| Glucocorticoid receptor binding | + | 0.5757 | 57.57% |
| Aromatase binding | + | 0.6417 | 64.17% |
| PPAR gamma | + | 0.7138 | 71.38% |
| Honey bee toxicity | - | 0.7499 | 74.99% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8645 | 86.45% |
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 | 97.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.78% | 90.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 92.15% | 94.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.78% | 93.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.54% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.40% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 87.69% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.89% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.73% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.79% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.14% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.42% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.18% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.66% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.62% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.57% | 98.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.00% | 94.08% |
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 | 163192535 |
| LOTUS | LTS0187994 |
| wikiData | Q104196634 |