Capparin B
| Internal ID | f8a08b21-4008-4d84-9b60-03c6f78d6bf7 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 6-methoxy-2-methylsulfanyl-1H-indole-3-carbaldehyde |
| SMILES (Canonical) | COC1=CC2=C(C=C1)C(=C(N2)SC)C=O |
| SMILES (Isomeric) | COC1=CC2=C(C=C1)C(=C(N2)SC)C=O |
| InChI | InChI=1S/C11H11NO2S/c1-14-7-3-4-8-9(6-13)11(15-2)12-10(8)5-7/h3-6,12H,1-2H3 |
| InChI Key | QTGIHGJBFQOXDY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H11NO2S |
| Molecular Weight | 221.28 g/mol |
| Exact Mass | 221.05104977 g/mol |
| Topological Polar Surface Area (TPSA) | 67.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 6-methoxy-2-methylsulfanyl-1H-indole-3-carbaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6879 | 68.79% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5739 | 57.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8527 | 85.27% |
| OATP1B3 inhibitior | + | 0.9599 | 95.99% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7781 | 77.81% |
| P-glycoprotein inhibitior | - | 0.9404 | 94.04% |
| P-glycoprotein substrate | - | 0.8185 | 81.85% |
| CYP3A4 substrate | - | 0.5289 | 52.89% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.7998 | 79.98% |
| CYP3A4 inhibition | - | 0.5499 | 54.99% |
| CYP2C9 inhibition | + | 0.5986 | 59.86% |
| CYP2C19 inhibition | + | 0.6443 | 64.43% |
| CYP2D6 inhibition | - | 0.9124 | 91.24% |
| CYP1A2 inhibition | + | 0.9697 | 96.97% |
| CYP2C8 inhibition | - | 0.7005 | 70.05% |
| CYP inhibitory promiscuity | + | 0.8209 | 82.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8650 | 86.50% |
| Carcinogenicity (trinary) | Non-required | 0.4534 | 45.34% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | + | 0.9233 | 92.33% |
| Skin irritation | - | 0.7809 | 78.09% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | + | 0.5563 | 55.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5691 | 56.91% |
| Micronuclear | + | 0.7118 | 71.18% |
| Hepatotoxicity | - | 0.5185 | 51.85% |
| skin sensitisation | - | 0.8607 | 86.07% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5737 | 57.37% |
| Acute Oral Toxicity (c) | III | 0.5514 | 55.14% |
| Estrogen receptor binding | + | 0.6064 | 60.64% |
| Androgen receptor binding | + | 0.7883 | 78.83% |
| Thyroid receptor binding | + | 0.5806 | 58.06% |
| Glucocorticoid receptor binding | - | 0.6070 | 60.70% |
| Aromatase binding | + | 0.7878 | 78.78% |
| PPAR gamma | + | 0.5288 | 52.88% |
| Honey bee toxicity | - | 0.8610 | 86.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8136 | 81.36% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.50% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.50% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.31% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.81% | 98.95% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 86.66% | 98.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.32% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.48% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.40% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.97% | 93.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.57% | 98.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.34% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.49% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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