4-Methyl-5-pentylbenzene-1,3-diol
| Internal ID | f2586f19-8ab1-471c-b40c-a76ffd750768 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | 4-methyl-5-pentylbenzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O2/c1-3-4-5-6-10-7-11(13)8-12(14)9(10)2/h7-8,13-14H,3-6H2,1-2H3 |
| InChI Key | CUXFFBBWEJOYAI-UHFFFAOYSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C12H18O2 |
| Molecular Weight | 194.27 g/mol |
| Exact Mass | 194.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 889104-80-7 |
| SCHEMBL3515735 |
| CHEMBL3769707 |
| CHEBI:61089 |
| AKOS037645534 |
| AS-61241 |
| CS-0458590 |
| D93922 |
| Q27130617 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.9769 | 97.69% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7724 | 77.24% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.9038 | 90.38% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8993 | 89.93% |
| P-glycoprotein inhibitior | - | 0.9619 | 96.19% |
| P-glycoprotein substrate | - | 0.8658 | 86.58% |
| CYP3A4 substrate | - | 0.6184 | 61.84% |
| CYP2C9 substrate | - | 0.7842 | 78.42% |
| CYP2D6 substrate | + | 0.4159 | 41.59% |
| CYP3A4 inhibition | + | 0.5784 | 57.84% |
| CYP2C9 inhibition | + | 0.5371 | 53.71% |
| CYP2C19 inhibition | + | 0.5866 | 58.66% |
| CYP2D6 inhibition | - | 0.6219 | 62.19% |
| CYP1A2 inhibition | + | 0.8017 | 80.17% |
| CYP2C8 inhibition | + | 0.5256 | 52.56% |
| CYP inhibitory promiscuity | + | 0.7597 | 75.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6811 | 68.11% |
| Carcinogenicity (trinary) | Non-required | 0.7047 | 70.47% |
| Eye corrosion | + | 0.5204 | 52.04% |
| Eye irritation | + | 0.9450 | 94.50% |
| Skin irritation | + | 0.6334 | 63.34% |
| Skin corrosion | + | 0.8390 | 83.90% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4376 | 43.76% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5409 | 54.09% |
| skin sensitisation | + | 0.8823 | 88.23% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.6549 | 65.49% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6310 | 63.10% |
| Acute Oral Toxicity (c) | III | 0.5592 | 55.92% |
| Estrogen receptor binding | - | 0.5546 | 55.46% |
| Androgen receptor binding | + | 0.6449 | 64.49% |
| Thyroid receptor binding | - | 0.5986 | 59.86% |
| Glucocorticoid receptor binding | - | 0.5546 | 55.46% |
| Aromatase binding | - | 0.8210 | 82.10% |
| PPAR gamma | + | 0.6773 | 67.73% |
| Honey bee toxicity | - | 0.9876 | 98.76% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7520 | 75.20% |
| Fish aquatic toxicity | + | 0.9830 | 98.30% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.48% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 93.73% | 89.76% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.65% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.39% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.09% | 99.17% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 90.00% | 96.12% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.34% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.94% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.29% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.98% | 96.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.71% | 98.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.24% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.20% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.17% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15946636 |
| LOTUS | LTS0065065 |
| wikiData | Q27130617 |