Alcalinaphenol A
| Internal ID | b0e4514a-27c8-4afc-81cd-a657c9cdd150 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 4-chloro-3-methoxy-5-methylbenzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H9ClO3/c1-4-3-5(10)7(11)8(12-2)6(4)9/h3,10-11H,1-2H3 |
| InChI Key | DBCPLBFOMOFSCE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H9ClO3 |
| Molecular Weight | 188.61 g/mol |
| Exact Mass | 188.0240218 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 920008-51-1 |
| Alcalinaphenol A |
| DTXSID00582710 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | - | 0.6214 | 62.14% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8724 | 87.24% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.9120 | 91.20% |
| OATP1B3 inhibitior | + | 0.9617 | 96.17% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9338 | 93.38% |
| P-glycoprotein inhibitior | - | 0.9552 | 95.52% |
| P-glycoprotein substrate | - | 0.9803 | 98.03% |
| CYP3A4 substrate | - | 0.5806 | 58.06% |
| CYP2C9 substrate | - | 0.7829 | 78.29% |
| CYP2D6 substrate | - | 0.6904 | 69.04% |
| CYP3A4 inhibition | - | 0.9466 | 94.66% |
| CYP2C9 inhibition | - | 0.8146 | 81.46% |
| CYP2C19 inhibition | - | 0.5426 | 54.26% |
| CYP2D6 inhibition | - | 0.9056 | 90.56% |
| CYP1A2 inhibition | - | 0.5078 | 50.78% |
| CYP2C8 inhibition | - | 0.6127 | 61.27% |
| CYP inhibitory promiscuity | - | 0.6660 | 66.60% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6797 | 67.97% |
| Carcinogenicity (trinary) | Non-required | 0.5230 | 52.30% |
| Eye corrosion | + | 0.4642 | 46.42% |
| Eye irritation | + | 0.9386 | 93.86% |
| Skin irritation | + | 0.6857 | 68.57% |
| Skin corrosion | - | 0.5000 | 50.00% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6968 | 69.68% |
| Micronuclear | + | 0.5833 | 58.33% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.6533 | 65.33% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8509 | 85.09% |
| Acute Oral Toxicity (c) | III | 0.7012 | 70.12% |
| Estrogen receptor binding | + | 0.6116 | 61.16% |
| Androgen receptor binding | - | 0.5972 | 59.72% |
| Thyroid receptor binding | - | 0.5713 | 57.13% |
| Glucocorticoid receptor binding | - | 0.7054 | 70.54% |
| Aromatase binding | - | 0.7500 | 75.00% |
| PPAR gamma | - | 0.5446 | 54.46% |
| Honey bee toxicity | - | 0.9797 | 97.97% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9289 | 92.89% |
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 | 98.28% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.21% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.83% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.91% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.52% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.45% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.62% | 95.56% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.31% | 91.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.30% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.03% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.93% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.35% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.23% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16099543 |
| LOTUS | LTS0212503 |
| wikiData | Q77517025 |