5-(3',3'-Dimethylallyloxy)-3-methoxy4-methylphthalic acid
| Internal ID | 8d31dc18-0d4d-465b-a2d3-2550491d147f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | 3-methoxy-4-methyl-5-(3-methylbut-2-enoxy)phthalic acid |
| SMILES (Canonical) | CC1=C(C=C(C(=C1OC)C(=O)O)C(=O)O)OCC=C(C)C |
| SMILES (Isomeric) | CC1=C(C=C(C(=C1OC)C(=O)O)C(=O)O)OCC=C(C)C |
| InChI | InChI=1S/C15H18O6/c1-8(2)5-6-21-11-7-10(14(16)17)12(15(18)19)13(20-4)9(11)3/h5,7H,6H2,1-4H3,(H,16,17)(H,18,19) |
| InChI Key | PNTLAVIGYRYGQW-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H18O6 |
| Molecular Weight | 294.30 g/mol |
| Exact Mass | 294.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.6190 | 61.90% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8934 | 89.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9106 | 91.06% |
| OATP1B3 inhibitior | + | 0.8877 | 88.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7567 | 75.67% |
| P-glycoprotein inhibitior | - | 0.8279 | 82.79% |
| P-glycoprotein substrate | - | 0.9046 | 90.46% |
| CYP3A4 substrate | - | 0.6277 | 62.77% |
| CYP2C9 substrate | - | 0.5892 | 58.92% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.8216 | 82.16% |
| CYP2C9 inhibition | + | 0.6088 | 60.88% |
| CYP2C19 inhibition | + | 0.6694 | 66.94% |
| CYP2D6 inhibition | - | 0.7774 | 77.74% |
| CYP1A2 inhibition | + | 0.7011 | 70.11% |
| CYP2C8 inhibition | - | 0.6559 | 65.59% |
| CYP inhibitory promiscuity | - | 0.6453 | 64.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6638 | 66.38% |
| Carcinogenicity (trinary) | Non-required | 0.7351 | 73.51% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | + | 0.7398 | 73.98% |
| Skin irritation | - | 0.7854 | 78.54% |
| Skin corrosion | - | 0.9757 | 97.57% |
| Ames mutagenesis | - | 0.7007 | 70.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6403 | 64.03% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6087 | 60.87% |
| skin sensitisation | + | 0.4746 | 47.46% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5989 | 59.89% |
| Acute Oral Toxicity (c) | III | 0.6071 | 60.71% |
| Estrogen receptor binding | + | 0.7804 | 78.04% |
| Androgen receptor binding | - | 0.6374 | 63.74% |
| Thyroid receptor binding | - | 0.6872 | 68.72% |
| Glucocorticoid receptor binding | + | 0.7494 | 74.94% |
| Aromatase binding | + | 0.7942 | 79.42% |
| PPAR gamma | + | 0.6000 | 60.00% |
| Honey bee toxicity | - | 0.9474 | 94.74% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.99% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.55% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.73% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.39% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.93% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.69% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.35% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.62% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.04% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.33% | 94.45% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.06% | 87.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.81% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.26% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.68% | 81.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.64% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.17% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.99% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.90% | 91.11% |
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 | 3733258 |
| LOTUS | LTS0010428 |
| wikiData | Q105212167 |