Dihydroerucalexin
| Internal ID | 1d8784f9-5e5d-4980-9512-8bc512db3706 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 1-methoxy-2'-methylsulfanylspiro[3H-indole-2,5'-4H-1,3-thiazole]-3-ol |
| SMILES (Canonical) | CON1C2=CC=CC=C2C(C13CN=C(S3)SC)O |
| SMILES (Isomeric) | CON1C2=CC=CC=C2C(C13CN=C(S3)SC)O |
| InChI | InChI=1S/C12H14N2O2S2/c1-16-14-9-6-4-3-5-8(9)10(15)12(14)7-13-11(17-2)18-12/h3-6,10,15H,7H2,1-2H3 |
| InChI Key | GXHXCHAETADHEX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H14N2O2S2 |
| Molecular Weight | 282.40 g/mol |
| Exact Mass | 282.04967004 g/mol |
| Topological Polar Surface Area (TPSA) | 95.70 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL2253037 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9478 | 94.78% |
| Caco-2 | + | 0.5906 | 59.06% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4095 | 40.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9343 | 93.43% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8092 | 80.92% |
| P-glycoprotein inhibitior | - | 0.9154 | 91.54% |
| P-glycoprotein substrate | - | 0.7975 | 79.75% |
| CYP3A4 substrate | + | 0.6174 | 61.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6813 | 68.13% |
| CYP3A4 inhibition | - | 0.8486 | 84.86% |
| CYP2C9 inhibition | - | 0.6181 | 61.81% |
| CYP2C19 inhibition | + | 0.5306 | 53.06% |
| CYP2D6 inhibition | - | 0.8330 | 83.30% |
| CYP1A2 inhibition | + | 0.6633 | 66.33% |
| CYP2C8 inhibition | - | 0.6250 | 62.50% |
| CYP inhibitory promiscuity | - | 0.5557 | 55.57% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5648 | 56.48% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.7715 | 77.15% |
| Skin irritation | - | 0.7588 | 75.88% |
| Skin corrosion | - | 0.9207 | 92.07% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8300 | 83.00% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8171 | 81.71% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5531 | 55.31% |
| Acute Oral Toxicity (c) | III | 0.5528 | 55.28% |
| Estrogen receptor binding | - | 0.4845 | 48.45% |
| Androgen receptor binding | - | 0.5275 | 52.75% |
| Thyroid receptor binding | + | 0.7067 | 70.67% |
| Glucocorticoid receptor binding | - | 0.5963 | 59.63% |
| Aromatase binding | - | 0.6345 | 63.45% |
| PPAR gamma | + | 0.7284 | 72.84% |
| Honey bee toxicity | - | 0.8799 | 87.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.3734 | 37.34% |
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 | 98.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.19% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.18% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.62% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.03% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.25% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.24% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.75% | 95.56% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 83.92% | 87.16% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.41% | 93.65% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.71% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.45% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.32% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.82% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.41% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76322834 |
| LOTUS | LTS0026147 |
| wikiData | Q105023071 |