14-ethyl-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
| Internal ID | 3b6560f7-c4a5-4223-925a-fdfb6872583b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 14-ethyl-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H22N4O3S2/c1-3-22-20(30)28-19-23(14-9-5-7-11-17(14)26-19,15-12-25-16-10-6-4-8-13(15)16)18(29)24(28,33-32-22)21(31)27(22)2/h4-12,18-19,25-26,29H,3H2,1-2H3 |
| InChI Key | HURRRPHPMBYTBV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H22N4O3S2 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.11333292 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 14-ethyl-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/23dd9230-8188-11ee-8d24-2d3e7b899859.jpg "2D Structure of 14-ethyl-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9494 | 94.94% |
| Caco-2 | - | 0.6972 | 69.72% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5676 | 56.76% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8475 | 84.75% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9135 | 91.35% |
| P-glycoprotein inhibitior | + | 0.6909 | 69.09% |
| P-glycoprotein substrate | + | 0.6377 | 63.77% |
| CYP3A4 substrate | + | 0.6889 | 68.89% |
| CYP2C9 substrate | - | 0.8084 | 80.84% |
| CYP2D6 substrate | - | 0.8043 | 80.43% |
| CYP3A4 inhibition | - | 0.8149 | 81.49% |
| CYP2C9 inhibition | + | 0.5871 | 58.71% |
| CYP2C19 inhibition | - | 0.5554 | 55.54% |
| CYP2D6 inhibition | - | 0.8632 | 86.32% |
| CYP1A2 inhibition | - | 0.7266 | 72.66% |
| CYP2C8 inhibition | - | 0.6271 | 62.71% |
| CYP inhibitory promiscuity | - | 0.6107 | 61.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6117 | 61.17% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9742 | 97.42% |
| Skin irritation | - | 0.7802 | 78.02% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7675 | 76.75% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8445 | 84.45% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5510 | 55.10% |
| Acute Oral Toxicity (c) | III | 0.5333 | 53.33% |
| Estrogen receptor binding | + | 0.7558 | 75.58% |
| Androgen receptor binding | + | 0.7624 | 76.24% |
| Thyroid receptor binding | + | 0.7112 | 71.12% |
| Glucocorticoid receptor binding | + | 0.6186 | 61.86% |
| Aromatase binding | + | 0.6244 | 62.44% |
| PPAR gamma | + | 0.7338 | 73.38% |
| Honey bee toxicity | - | 0.7644 | 76.44% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8573 | 85.73% |
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 | 98.68% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.54% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.15% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.79% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.06% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.04% | 91.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.99% | 88.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.66% | 94.62% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.78% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.26% | 90.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.70% | 90.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.33% | 92.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.59% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.49% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.75% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.53% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.39% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.74% | 94.75% |
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 | 162873334 |
| LOTUS | LTS0025876 |
| wikiData | Q104168418 |