3-Methoxy-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate
| Internal ID | 09c50f44-1827-4c41-9714-2da474fe2b56 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (3-methoxy-5-methylphenyl) 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O5/c1-9-4-12(20-3)8-13(5-9)21-16(19)15-10(2)6-11(17)7-14(15)18/h4-8,17-18H,1-3H3 |
| InChI Key | NPFHNBXUXLRWKP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H16O5 |
| Molecular Weight | 288.29 g/mol |
| Exact Mass | 288.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 3-methoxy-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9656 | 96.56% |
| Caco-2 | + | 0.7409 | 74.09% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 0.7150 | 71.50% |
| OATP1B1 inhibitior | + | 0.9509 | 95.09% |
| OATP1B3 inhibitior | - | 0.3305 | 33.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7905 | 79.05% |
| P-glycoprotein inhibitior | - | 0.7357 | 73.57% |
| P-glycoprotein substrate | - | 0.9500 | 95.00% |
| CYP3A4 substrate | - | 0.5251 | 52.51% |
| CYP2C9 substrate | - | 0.8076 | 80.76% |
| CYP2D6 substrate | - | 0.8516 | 85.16% |
| CYP3A4 inhibition | - | 0.7258 | 72.58% |
| CYP2C9 inhibition | - | 0.7120 | 71.20% |
| CYP2C19 inhibition | - | 0.6788 | 67.88% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | - | 0.5092 | 50.92% |
| CYP2C8 inhibition | - | 0.6552 | 65.52% |
| CYP inhibitory promiscuity | + | 0.5371 | 53.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7282 | 72.82% |
| Carcinogenicity (trinary) | Non-required | 0.7088 | 70.88% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | + | 0.8909 | 89.09% |
| Skin irritation | - | 0.7732 | 77.32% |
| Skin corrosion | - | 0.9688 | 96.88% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4767 | 47.67% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9422 | 94.22% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5836 | 58.36% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4584 | 45.84% |
| Acute Oral Toxicity (c) | II | 0.4477 | 44.77% |
| Estrogen receptor binding | + | 0.7690 | 76.90% |
| Androgen receptor binding | + | 0.5998 | 59.98% |
| Thyroid receptor binding | + | 0.6395 | 63.95% |
| Glucocorticoid receptor binding | + | 0.7014 | 70.14% |
| Aromatase binding | + | 0.7530 | 75.30% |
| PPAR gamma | + | 0.6509 | 65.09% |
| Honey bee toxicity | - | 0.7683 | 76.83% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9822 | 98.22% |
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 | 94.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.11% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.90% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.40% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.30% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.72% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.58% | 94.73% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.32% | 96.12% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.19% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.13% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.11% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 80.58% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 101584029 |
| LOTUS | LTS0157225 |
| wikiData | Q75062175 |