5-Methylbenzene-1,3-diol hydrate
| Internal ID | 1fa01976-8908-46b8-b1ae-837bdf119310 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | 5-methylbenzene-1,3-diol;hydrate |
| SMILES (Canonical) | CC1=CC(=CC(=C1)O)O.O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1)O)O.O |
| InChI | InChI=1S/C7H8O2.H2O/c1-5-2-6(8)4-7(9)3-5;/h2-4,8-9H,1H3;1H2 |
| InChI Key | NBKPNAMTHBIMLA-UHFFFAOYSA-N |
| Popularity | 24 references in papers |
| Molecular Formula | C7H10O3 |
| Molecular Weight | 142.15 g/mol |
| Exact Mass | 142.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 41.50 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.58 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 5-Methylresorcinol monohydrate |
| 1,3-Benzenediol, 5-methyl-, monohydrate |
| Resorcinol, 5-methyl-, monohydrate |
| DTXSID60210522 |
| RefChem:879466 |
| 5Methylresorcinol monohydrate |
| 3,5Dihydroxytoluene monohydrate |
| Resorcinol, 5methyl, monohydrate |
| DTXCID90133013 |
| 6153-39-5 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | + | 0.9257 | 92.57% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7975 | 79.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9366 | 93.66% |
| OATP1B3 inhibitior | + | 0.9783 | 97.83% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9244 | 92.44% |
| P-glycoprotein inhibitior | - | 0.9822 | 98.22% |
| P-glycoprotein substrate | - | 0.9923 | 99.23% |
| CYP3A4 substrate | - | 0.7673 | 76.73% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.6905 | 69.05% |
| CYP3A4 inhibition | - | 0.5151 | 51.51% |
| CYP2C9 inhibition | - | 0.6710 | 67.10% |
| CYP2C19 inhibition | - | 0.7379 | 73.79% |
| CYP2D6 inhibition | - | 0.9563 | 95.63% |
| CYP1A2 inhibition | - | 0.5397 | 53.97% |
| CYP2C8 inhibition | - | 0.9489 | 94.89% |
| CYP inhibitory promiscuity | - | 0.6654 | 66.54% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6787 | 67.87% |
| Carcinogenicity (trinary) | Non-required | 0.6815 | 68.15% |
| Eye corrosion | + | 0.6971 | 69.71% |
| Eye irritation | + | 0.9917 | 99.17% |
| Skin irritation | + | 0.8343 | 83.43% |
| Skin corrosion | + | 0.8592 | 85.92% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6987 | 69.87% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | + | 0.7388 | 73.88% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5572 | 55.72% |
| Acute Oral Toxicity (c) | III | 0.8742 | 87.42% |
| Estrogen receptor binding | - | 0.8598 | 85.98% |
| Androgen receptor binding | - | 0.7721 | 77.21% |
| Thyroid receptor binding | - | 0.7926 | 79.26% |
| Glucocorticoid receptor binding | - | 0.8846 | 88.46% |
| Aromatase binding | - | 0.8962 | 89.62% |
| PPAR gamma | - | 0.8174 | 81.74% |
| Honey bee toxicity | - | 0.9750 | 97.50% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.51% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.62% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.29% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.27% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.24% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.76% | 93.65% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.03% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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