CID 49831792
| Internal ID | ac2d9202-1597-46cb-b27c-7a882de72bb5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3Z,6S)-3-[[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H29N3O3/c1-6-24(4,5)21-18(12-19-23(30)25-15(3)22(29)26-19)17-9-7-8-16(20(17)27-21)11-10-14(2)13-28/h6-10,12,15,27-28H,1,11,13H2,2-5H3,(H,25,30)(H,26,29)/b14-10+,19-12-/t15-/m0/s1 |
| InChI Key | ABLYEZZJYZHBEO-KEDNCGNWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H29N3O3 |
| Molecular Weight | 407.50 g/mol |
| Exact Mass | 407.22089180 g/mol |
| Topological Polar Surface Area (TPSA) | 94.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | - | 0.7634 | 76.34% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7164 | 71.64% |
| OATP2B1 inhibitior | - | 0.7121 | 71.21% |
| OATP1B1 inhibitior | + | 0.8737 | 87.37% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8995 | 89.95% |
| P-glycoprotein inhibitior | + | 0.6465 | 64.65% |
| P-glycoprotein substrate | + | 0.6307 | 63.07% |
| CYP3A4 substrate | + | 0.6658 | 66.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8647 | 86.47% |
| CYP3A4 inhibition | - | 0.6004 | 60.04% |
| CYP2C9 inhibition | - | 0.5232 | 52.32% |
| CYP2C19 inhibition | - | 0.5763 | 57.63% |
| CYP2D6 inhibition | - | 0.8345 | 83.45% |
| CYP1A2 inhibition | - | 0.5442 | 54.42% |
| CYP2C8 inhibition | + | 0.5620 | 56.20% |
| CYP inhibitory promiscuity | + | 0.6414 | 64.14% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6565 | 65.65% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9803 | 98.03% |
| Skin irritation | - | 0.7727 | 77.27% |
| Skin corrosion | - | 0.9267 | 92.67% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6719 | 67.19% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8344 | 83.44% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7429 | 74.29% |
| Acute Oral Toxicity (c) | III | 0.5539 | 55.39% |
| Estrogen receptor binding | + | 0.7687 | 76.87% |
| Androgen receptor binding | + | 0.7511 | 75.11% |
| Thyroid receptor binding | + | 0.6644 | 66.44% |
| Glucocorticoid receptor binding | + | 0.7224 | 72.24% |
| Aromatase binding | + | 0.6337 | 63.37% |
| PPAR gamma | + | 0.8635 | 86.35% |
| Honey bee toxicity | - | 0.7654 | 76.54% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.53% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.10% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.40% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.88% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.65% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.58% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.28% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.65% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.13% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.25% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.26% | 94.80% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.90% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.14% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.12% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.10% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.94% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.71% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.98% | 91.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.50% | 93.03% |
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 | 49831792 |
| LOTUS | LTS0204699 |
| wikiData | Q104908683 |