3-[[7-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione
| Internal ID | e1ed6e8f-9080-4801-a3ee-7cde1afc7faf |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-[[7-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30ClN3O3/c1-7-23(3,4)20-16(12-17-22(31)26-13(2)21(30)27-17)15-10-8-9-14(19(15)28-20)11-18(29)24(5,6)25/h7-10,12-13,18,28-29H,1,11H2,2-6H3,(H,26,31)(H,27,30) |
| InChI Key | SWHCYCASBVNUBW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H30ClN3O3 |
| Molecular Weight | 444.00 g/mol |
| Exact Mass | 443.1975695 g/mol |
| Topological Polar Surface Area (TPSA) | 94.20 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[[7-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/46793080-80f1-11ee-90d6-fd79ab91a4b1.jpg "2D Structure of 3-[[7-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | - | 0.7242 | 72.42% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7634 | 76.34% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.8773 | 87.73% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9319 | 93.19% |
| P-glycoprotein inhibitior | - | 0.5298 | 52.98% |
| P-glycoprotein substrate | + | 0.5296 | 52.96% |
| CYP3A4 substrate | + | 0.6662 | 66.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8510 | 85.10% |
| CYP3A4 inhibition | + | 0.5230 | 52.30% |
| CYP2C9 inhibition | - | 0.5742 | 57.42% |
| CYP2C19 inhibition | - | 0.5267 | 52.67% |
| CYP2D6 inhibition | - | 0.8669 | 86.69% |
| CYP1A2 inhibition | - | 0.6100 | 61.00% |
| CYP2C8 inhibition | + | 0.5484 | 54.84% |
| CYP inhibitory promiscuity | + | 0.7067 | 70.67% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7059 | 70.59% |
| Carcinogenicity (trinary) | Non-required | 0.5295 | 52.95% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9749 | 97.49% |
| Skin irritation | - | 0.7770 | 77.70% |
| Skin corrosion | - | 0.9222 | 92.22% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7417 | 74.17% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6837 | 68.37% |
| skin sensitisation | - | 0.8332 | 83.32% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6904 | 69.04% |
| Acute Oral Toxicity (c) | III | 0.5356 | 53.56% |
| Estrogen receptor binding | + | 0.7399 | 73.99% |
| Androgen receptor binding | + | 0.7468 | 74.68% |
| Thyroid receptor binding | + | 0.7266 | 72.66% |
| Glucocorticoid receptor binding | + | 0.6763 | 67.63% |
| Aromatase binding | + | 0.5856 | 58.56% |
| PPAR gamma | + | 0.8486 | 84.86% |
| Honey bee toxicity | - | 0.6993 | 69.93% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5147 | 51.47% |
| Fish aquatic toxicity | + | 0.9514 | 95.14% |
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 | 99.64% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.28% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.80% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.48% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 94.45% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.14% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.43% | 83.57% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.98% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.21% | 90.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.39% | 91.49% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.69% | 93.31% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.25% | 94.80% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.53% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.42% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.15% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.11% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.58% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.02% | 93.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.87% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.27% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.67% | 94.23% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.61% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.43% | 97.09% |
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 | 74080575 |
| LOTUS | LTS0247774 |
| wikiData | Q104197728 |