3-methoxyviolaceol-II
| Internal ID | e495bb49-2cab-40ef-988a-9e357bc72bc0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 2-(2-hydroxy-3-methoxy-5-methylphenoxy)-5-methylbenzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O5/c1-8-4-10(16)15(11(17)5-8)20-13-7-9(2)6-12(19-3)14(13)18/h4-7,16-18H,1-3H3 |
| InChI Key | UZHCYIUNBVGUKW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16O5 |
| Molecular Weight | 276.28 g/mol |
| Exact Mass | 276.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9514 | 95.14% |
| Caco-2 | + | 0.8379 | 83.79% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7030 | 70.30% |
| OATP2B1 inhibitior | - | 0.5733 | 57.33% |
| OATP1B1 inhibitior | + | 0.8892 | 88.92% |
| OATP1B3 inhibitior | + | 0.8697 | 86.97% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5850 | 58.50% |
| P-glycoprotein inhibitior | - | 0.8245 | 82.45% |
| P-glycoprotein substrate | - | 0.9639 | 96.39% |
| CYP3A4 substrate | - | 0.6178 | 61.78% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | + | 0.3613 | 36.13% |
| CYP3A4 inhibition | - | 0.6237 | 62.37% |
| CYP2C9 inhibition | - | 0.7729 | 77.29% |
| CYP2C19 inhibition | + | 0.5065 | 50.65% |
| CYP2D6 inhibition | - | 0.8207 | 82.07% |
| CYP1A2 inhibition | + | 0.6948 | 69.48% |
| CYP2C8 inhibition | - | 0.5910 | 59.10% |
| CYP inhibitory promiscuity | + | 0.7132 | 71.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7823 | 78.23% |
| Carcinogenicity (trinary) | Non-required | 0.6567 | 65.67% |
| Eye corrosion | - | 0.9589 | 95.89% |
| Eye irritation | + | 0.9339 | 93.39% |
| Skin irritation | - | 0.7645 | 76.45% |
| Skin corrosion | - | 0.8489 | 84.89% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4829 | 48.29% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5169 | 51.69% |
| skin sensitisation | - | 0.7711 | 77.11% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6936 | 69.36% |
| Acute Oral Toxicity (c) | III | 0.7050 | 70.50% |
| Estrogen receptor binding | + | 0.7800 | 78.00% |
| Androgen receptor binding | + | 0.5215 | 52.15% |
| Thyroid receptor binding | + | 0.7465 | 74.65% |
| Glucocorticoid receptor binding | + | 0.7496 | 74.96% |
| Aromatase binding | + | 0.7191 | 71.91% |
| PPAR gamma | + | 0.6875 | 68.75% |
| Honey bee toxicity | - | 0.9377 | 93.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9380 | 93.80% |
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 | 94.73% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.44% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.19% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.72% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.41% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 84.57% | 98.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.73% | 97.21% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.16% | 91.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.00% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.90% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.63% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 81.15% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587620 |
| LOTUS | LTS0025729 |
| wikiData | Q77570484 |