1',5-Dimethoxy-3,5'-Dimethyl-2,3'-Oxybiphenyl-1,2'-Diol
| Internal ID | 63f85c77-db09-432e-bd86-9eec427b1361 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 2-(2-hydroxy-4-methoxy-6-methylphenoxy)-6-methoxy-4-methylphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O5/c1-9-5-13(20-4)15(18)14(6-9)21-16-10(2)7-11(19-3)8-12(16)17/h5-8,17-18H,1-4H3 |
| InChI Key | WIOKWEJDRXNVSH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H18O5 |
| Molecular Weight | 290.31 g/mol |
| Exact Mass | 290.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 1',5-dimethoxy-3,5'-dimethyl-2,3'- oxybiphenyl-1,2'-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9781 | 97.81% |
| Caco-2 | + | 0.8788 | 87.88% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8254 | 82.54% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8879 | 88.79% |
| OATP1B3 inhibitior | + | 0.9083 | 90.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5104 | 51.04% |
| P-glycoprotein inhibitior | - | 0.7823 | 78.23% |
| P-glycoprotein substrate | - | 0.9415 | 94.15% |
| CYP3A4 substrate | - | 0.5621 | 56.21% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | + | 0.3613 | 36.13% |
| CYP3A4 inhibition | - | 0.8259 | 82.59% |
| CYP2C9 inhibition | - | 0.9088 | 90.88% |
| CYP2C19 inhibition | + | 0.5095 | 50.95% |
| CYP2D6 inhibition | - | 0.8544 | 85.44% |
| CYP1A2 inhibition | + | 0.6962 | 69.62% |
| CYP2C8 inhibition | + | 0.5779 | 57.79% |
| CYP inhibitory promiscuity | + | 0.6219 | 62.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7350 | 73.50% |
| Carcinogenicity (trinary) | Non-required | 0.6025 | 60.25% |
| Eye corrosion | - | 0.9625 | 96.25% |
| Eye irritation | + | 0.9291 | 92.91% |
| Skin irritation | - | 0.7762 | 77.62% |
| Skin corrosion | - | 0.9473 | 94.73% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6448 | 64.48% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5669 | 56.69% |
| skin sensitisation | - | 0.8476 | 84.76% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6498 | 64.98% |
| Acute Oral Toxicity (c) | III | 0.6322 | 63.22% |
| Estrogen receptor binding | + | 0.7986 | 79.86% |
| Androgen receptor binding | - | 0.5920 | 59.20% |
| Thyroid receptor binding | + | 0.7460 | 74.60% |
| Glucocorticoid receptor binding | + | 0.7509 | 75.09% |
| Aromatase binding | + | 0.6966 | 69.66% |
| PPAR gamma | + | 0.6264 | 62.64% |
| Honey bee toxicity | - | 0.9210 | 92.10% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9510 | 95.10% |
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 |
|---|---|---|---|---|
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.42% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.11% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.79% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.54% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.98% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.28% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.45% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.98% | 92.94% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.04% | 91.79% |
| CHEMBL3194 | P02766 | Transthyretin | 82.41% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.36% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44715357 |
| LOTUS | LTS0203096 |
| wikiData | Q104200252 |