2,4,5-Trimethylbenzene-1,3-Diol
| Internal ID | d02fdffe-47c9-46d7-8afe-c7bfa57152d3 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | 2,4,5-trimethylbenzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O2/c1-5-4-8(10)7(3)9(11)6(5)2/h4,10-11H,1-3H3 |
| InChI Key | KRIDOPOPBBSDNT-UHFFFAOYSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C9H12O2 |
| Molecular Weight | 152.19 g/mol |
| Exact Mass | 152.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 20427-81-0 |
| Dimethylorcin |
| SCHEMBL68397 |
| CHEMBL448432 |
| DTXSID80574072 |
| AKOS021983889 |
| BS-1573 |
| Resorcinol; KS-506p; USF-406 A |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.8409 | 84.09% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8026 | 80.26% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.9636 | 96.36% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9158 | 91.58% |
| P-glycoprotein inhibitior | - | 0.9697 | 96.97% |
| P-glycoprotein substrate | - | 0.9827 | 98.27% |
| CYP3A4 substrate | - | 0.7418 | 74.18% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.6905 | 69.05% |
| CYP3A4 inhibition | - | 0.7068 | 70.68% |
| CYP2C9 inhibition | - | 0.7865 | 78.65% |
| CYP2C19 inhibition | - | 0.8107 | 81.07% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | + | 0.7093 | 70.93% |
| CYP2C8 inhibition | - | 0.9444 | 94.44% |
| CYP inhibitory promiscuity | - | 0.5091 | 50.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6722 | 67.22% |
| Carcinogenicity (trinary) | Non-required | 0.7440 | 74.40% |
| Eye corrosion | + | 0.9501 | 95.01% |
| Eye irritation | + | 0.9167 | 91.67% |
| Skin irritation | + | 0.7526 | 75.26% |
| Skin corrosion | + | 0.9200 | 92.00% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6908 | 69.08% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6440 | 64.40% |
| skin sensitisation | + | 0.9485 | 94.85% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8043 | 80.43% |
| Acute Oral Toxicity (c) | III | 0.7177 | 71.77% |
| Estrogen receptor binding | - | 0.5654 | 56.54% |
| Androgen receptor binding | - | 0.6461 | 64.61% |
| Thyroid receptor binding | - | 0.6665 | 66.65% |
| Glucocorticoid receptor binding | - | 0.7454 | 74.54% |
| Aromatase binding | - | 0.8421 | 84.21% |
| PPAR gamma | - | 0.7023 | 70.23% |
| Honey bee toxicity | - | 0.9877 | 98.77% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8030 | 80.30% |
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 | 94.39% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.77% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.10% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.94% | 99.15% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.46% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.13% | 95.56% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 81.67% | 95.70% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.51% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.15% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.78% | 93.40% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.23% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15556234 |
| LOTUS | LTS0126113 |
| wikiData | Q82462972 |