Methyl 2-formyl-3-hydroxy-6-methoxy-5-methyl-4-(3-methylbut-2-enyl)benzoate
| Internal ID | 87cd8fca-9ea3-426c-9ef3-70cb958fbc9c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | methyl 2-formyl-3-hydroxy-6-methoxy-5-methyl-4-(3-methylbut-2-enyl)benzoate |
| SMILES (Canonical) | CC1=C(C(=C(C(=C1OC)C(=O)OC)C=O)O)CC=C(C)C |
| SMILES (Isomeric) | CC1=C(C(=C(C(=C1OC)C(=O)OC)C=O)O)CC=C(C)C |
| InChI | InChI=1S/C16H20O5/c1-9(2)6-7-11-10(3)15(20-4)13(16(19)21-5)12(8-17)14(11)18/h6,8,18H,7H2,1-5H3 |
| InChI Key | GOTUGMPYFVYUSD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O5 |
| Molecular Weight | 292.33 g/mol |
| Exact Mass | 292.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.7078 | 70.78% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8589 | 85.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7191 | 71.91% |
| OATP1B3 inhibitior | + | 0.9077 | 90.77% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6771 | 67.71% |
| P-glycoprotein inhibitior | - | 0.7706 | 77.06% |
| P-glycoprotein substrate | - | 0.8000 | 80.00% |
| CYP3A4 substrate | + | 0.5344 | 53.44% |
| CYP2C9 substrate | - | 0.6133 | 61.33% |
| CYP2D6 substrate | - | 0.8368 | 83.68% |
| CYP3A4 inhibition | - | 0.9146 | 91.46% |
| CYP2C9 inhibition | - | 0.6484 | 64.84% |
| CYP2C19 inhibition | + | 0.5376 | 53.76% |
| CYP2D6 inhibition | - | 0.8386 | 83.86% |
| CYP1A2 inhibition | - | 0.5800 | 58.00% |
| CYP2C8 inhibition | - | 0.6909 | 69.09% |
| CYP inhibitory promiscuity | - | 0.7105 | 71.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6344 | 63.44% |
| Carcinogenicity (trinary) | Non-required | 0.7357 | 73.57% |
| Eye corrosion | - | 0.9672 | 96.72% |
| Eye irritation | + | 0.8492 | 84.92% |
| Skin irritation | - | 0.7119 | 71.19% |
| Skin corrosion | - | 0.9677 | 96.77% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6554 | 65.54% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5856 | 58.56% |
| Acute Oral Toxicity (c) | III | 0.4642 | 46.42% |
| Estrogen receptor binding | + | 0.8904 | 89.04% |
| Androgen receptor binding | - | 0.5326 | 53.26% |
| Thyroid receptor binding | - | 0.5269 | 52.69% |
| Glucocorticoid receptor binding | + | 0.7352 | 73.52% |
| Aromatase binding | + | 0.5836 | 58.36% |
| PPAR gamma | + | 0.7006 | 70.06% |
| Honey bee toxicity | - | 0.9340 | 93.40% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.76% | 98.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.58% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.35% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.58% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.21% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.24% | 94.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.84% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.32% | 96.90% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.81% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.42% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.58% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.45% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163193687 |
| LOTUS | LTS0085454 |
| wikiData | Q105014574 |