2-Formyl-3-(hydroxymethyl)-6-methoxy-5-methyl-4-(3-methylbut-2-enoxy)benzoic acid
| Internal ID | db12286d-fc58-41b6-aa32-1f212c20e297 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | 2-formyl-3-(hydroxymethyl)-6-methoxy-5-methyl-4-(3-methylbut-2-enoxy)benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O6/c1-9(2)5-6-22-14-10(3)15(21-4)13(16(19)20)11(7-17)12(14)8-18/h5,7,18H,6,8H2,1-4H3,(H,19,20) |
| InChI Key | QSBAJBQLULMYKU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H20O6 |
| Molecular Weight | 308.33 g/mol |
| Exact Mass | 308.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.6901 | 69.01% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9009 | 90.09% |
| OATP2B1 inhibitior | - | 0.7207 | 72.07% |
| OATP1B1 inhibitior | + | 0.8201 | 82.01% |
| OATP1B3 inhibitior | + | 0.9019 | 90.19% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7542 | 75.42% |
| P-glycoprotein inhibitior | - | 0.7644 | 76.44% |
| P-glycoprotein substrate | - | 0.8408 | 84.08% |
| CYP3A4 substrate | - | 0.5089 | 50.89% |
| CYP2C9 substrate | - | 0.5906 | 59.06% |
| CYP2D6 substrate | - | 0.8864 | 88.64% |
| CYP3A4 inhibition | - | 0.7368 | 73.68% |
| CYP2C9 inhibition | - | 0.5336 | 53.36% |
| CYP2C19 inhibition | + | 0.6111 | 61.11% |
| CYP2D6 inhibition | - | 0.8161 | 81.61% |
| CYP1A2 inhibition | + | 0.6328 | 63.28% |
| CYP2C8 inhibition | - | 0.7076 | 70.76% |
| CYP inhibitory promiscuity | - | 0.7719 | 77.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6712 | 67.12% |
| Carcinogenicity (trinary) | Non-required | 0.7477 | 74.77% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | + | 0.5867 | 58.67% |
| Skin irritation | - | 0.8214 | 82.14% |
| Skin corrosion | - | 0.9735 | 97.35% |
| Ames mutagenesis | - | 0.5223 | 52.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3717 | 37.17% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5682 | 56.82% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6664 | 66.64% |
| Acute Oral Toxicity (c) | III | 0.6164 | 61.64% |
| Estrogen receptor binding | + | 0.8303 | 83.03% |
| Androgen receptor binding | - | 0.7282 | 72.82% |
| Thyroid receptor binding | - | 0.5710 | 57.10% |
| Glucocorticoid receptor binding | + | 0.7722 | 77.22% |
| Aromatase binding | + | 0.6954 | 69.54% |
| PPAR gamma | + | 0.7403 | 74.03% |
| Honey bee toxicity | - | 0.9059 | 90.59% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.83% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.49% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.06% | 93.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.93% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.31% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.00% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.10% | 96.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.06% | 94.33% |
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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| There are no matching plants. |
| PubChem | 162897604 |
| LOTUS | LTS0218811 |
| wikiData | Q105226838 |