Coscinamide C
| Internal ID | a2b698b0-1937-410f-a54c-c3ee0b18f6ca |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles |
| IUPAC Name | N-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-2-(7-hydroxy-1H-indol-3-yl)-2-oxoacetamide |
| SMILES (Canonical) | C1=CC2=C(C(=C1)O)NC=C2C(=O)C(=O)NC=CC3=CNC4=C3C=C(C=C4)Br |
| SMILES (Isomeric) | C1=CC2=C(C(=C1)O)NC=C2C(=O)C(=O)N/C=C/C3=CNC4=C3C=C(C=C4)Br |
| InChI | InChI=1S/C20H14BrN3O3/c21-12-4-5-16-14(8-12)11(9-23-16)6-7-22-20(27)19(26)15-10-24-18-13(15)2-1-3-17(18)25/h1-10,23-25H,(H,22,27)/b7-6+ |
| InChI Key | YOSCZIHXUFLPKH-VOTSOKGWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H14BrN3O3 |
| Molecular Weight | 424.20 g/mol |
| Exact Mass | 423.02185 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| NSC719987 |
| CHEMBL4163728 |
| NSC-719987 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | - | 0.6931 | 69.31% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5082 | 50.82% |
| OATP2B1 inhibitior | - | 0.7144 | 71.44% |
| OATP1B1 inhibitior | + | 0.8913 | 89.13% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6271 | 62.71% |
| P-glycoprotein inhibitior | - | 0.6968 | 69.68% |
| P-glycoprotein substrate | - | 0.7684 | 76.84% |
| CYP3A4 substrate | + | 0.5981 | 59.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8602 | 86.02% |
| CYP3A4 inhibition | - | 0.6870 | 68.70% |
| CYP2C9 inhibition | - | 0.6783 | 67.83% |
| CYP2C19 inhibition | - | 0.7193 | 71.93% |
| CYP2D6 inhibition | - | 0.8319 | 83.19% |
| CYP1A2 inhibition | + | 0.6588 | 65.88% |
| CYP2C8 inhibition | + | 0.6019 | 60.19% |
| CYP inhibitory promiscuity | - | 0.5052 | 50.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7729 | 77.29% |
| Carcinogenicity (trinary) | Non-required | 0.4121 | 41.21% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9782 | 97.82% |
| Skin irritation | - | 0.8186 | 81.86% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5851 | 58.51% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8825 | 88.25% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5053 | 50.53% |
| Nephrotoxicity | - | 0.7800 | 78.00% |
| Acute Oral Toxicity (c) | III | 0.5904 | 59.04% |
| Estrogen receptor binding | + | 0.7361 | 73.61% |
| Androgen receptor binding | + | 0.6851 | 68.51% |
| Thyroid receptor binding | - | 0.5717 | 57.17% |
| Glucocorticoid receptor binding | + | 0.7324 | 73.24% |
| Aromatase binding | + | 0.6568 | 65.68% |
| PPAR gamma | + | 0.7796 | 77.96% |
| Honey bee toxicity | - | 0.8647 | 86.47% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8832 | 88.32% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.16% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.83% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.68% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.00% | 98.75% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 91.93% | 96.11% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.61% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.71% | 83.82% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.87% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.83% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.90% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.62% | 94.73% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 87.01% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.44% | 99.23% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 85.62% | 89.49% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.10% | 91.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.73% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.72% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.85% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.12% | 91.49% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 82.20% | 81.14% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.89% | 83.10% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.41% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5352105 |
| LOTUS | LTS0187089 |
| wikiData | Q105351485 |