Capparin A
| Internal ID | 9e15b8d7-42b8-4cb5-b71e-55024b221b2e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolines |
| IUPAC Name | (3S)-6-methoxy-2'-methylsulfanylspiro[1H-indole-3,5'-4H-1,3-thiazole]-2-one |
| SMILES (Canonical) | COC1=CC2=C(C=C1)C3(CN=C(S3)SC)C(=O)N2 |
| SMILES (Isomeric) | COC1=CC2=C(C=C1)[C@]3(CN=C(S3)SC)C(=O)N2 |
| InChI | InChI=1S/C12H12N2O2S2/c1-16-7-3-4-8-9(5-7)14-10(15)12(8)6-13-11(17-2)18-12/h3-5H,6H2,1-2H3,(H,14,15)/t12-/m1/s1 |
| InChI Key | MPOBLWXATHXOCN-GFCCVEGCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H12N2O2S2 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.03401998 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | + | 0.4943 | 49.43% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7227 | 72.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9456 | 94.56% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7112 | 71.12% |
| P-glycoprotein inhibitior | - | 0.9575 | 95.75% |
| P-glycoprotein substrate | - | 0.7542 | 75.42% |
| CYP3A4 substrate | + | 0.6158 | 61.58% |
| CYP2C9 substrate | - | 0.6061 | 60.61% |
| CYP2D6 substrate | - | 0.7302 | 73.02% |
| CYP3A4 inhibition | + | 0.8096 | 80.96% |
| CYP2C9 inhibition | + | 0.6022 | 60.22% |
| CYP2C19 inhibition | + | 0.5835 | 58.35% |
| CYP2D6 inhibition | - | 0.8396 | 83.96% |
| CYP1A2 inhibition | + | 0.7773 | 77.73% |
| CYP2C8 inhibition | - | 0.7455 | 74.55% |
| CYP inhibitory promiscuity | + | 0.8236 | 82.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5593 | 55.93% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.8228 | 82.28% |
| Skin irritation | - | 0.7760 | 77.60% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7960 | 79.60% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8295 | 82.95% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6398 | 63.98% |
| Acute Oral Toxicity (c) | III | 0.5799 | 57.99% |
| Estrogen receptor binding | + | 0.6065 | 60.65% |
| Androgen receptor binding | + | 0.7750 | 77.50% |
| Thyroid receptor binding | + | 0.7306 | 73.06% |
| Glucocorticoid receptor binding | - | 0.5087 | 50.87% |
| Aromatase binding | + | 0.7784 | 77.84% |
| PPAR gamma | + | 0.8040 | 80.40% |
| Honey bee toxicity | - | 0.8623 | 86.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7876 | 78.76% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.81% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.18% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.10% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.02% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.79% | 85.30% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.95% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.67% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.79% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.34% | 99.15% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.32% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.28% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.19% | 85.14% |
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compound!
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