Methyl 2-formylbenzoate
| Internal ID | 7ef8cd2f-4e8b-42ab-9d58-de88d602b082 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | methyl 2-formylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H8O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-6H,1H3 |
| InChI Key | YRMODRRGEUGHTF-UHFFFAOYSA-N |
| Popularity | 45 references in papers |
| Molecular Formula | C9H8O3 |
| Molecular Weight | 164.16 g/mol |
| Exact Mass | 164.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 4122-56-9 |
| 2-Carbomethoxybenzaldehyde |
| Methyl o-formylbenzoate |
| Phthalaldehydic acid, methyl ester |
| MFCD00204231 |
| 2-formylbenzoic acid methyl ester |
| Benzoic acid, formyl-, methyl ester |
| Methyl 2-formylbenzenecarboxylate |
| Benzoic acid, 2-formyl-, methyl ester |
| SCHEMBL121356 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.7613 | 76.13% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9229 | 92.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8456 | 84.56% |
| OATP1B3 inhibitior | + | 0.9808 | 98.08% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9359 | 93.59% |
| P-glycoprotein inhibitior | - | 0.9786 | 97.86% |
| P-glycoprotein substrate | - | 0.9685 | 96.85% |
| CYP3A4 substrate | - | 0.6523 | 65.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8537 | 85.37% |
| CYP3A4 inhibition | - | 0.9858 | 98.58% |
| CYP2C9 inhibition | - | 0.9464 | 94.64% |
| CYP2C19 inhibition | - | 0.9277 | 92.77% |
| CYP2D6 inhibition | - | 0.9696 | 96.96% |
| CYP1A2 inhibition | - | 0.6500 | 65.00% |
| CYP2C8 inhibition | - | 0.7776 | 77.76% |
| CYP inhibitory promiscuity | - | 0.8938 | 89.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5267 | 52.67% |
| Carcinogenicity (trinary) | Non-required | 0.6742 | 67.42% |
| Eye corrosion | + | 0.8499 | 84.99% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.6718 | 67.18% |
| Skin corrosion | - | 0.7475 | 74.75% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7739 | 77.39% |
| Micronuclear | - | 0.7777 | 77.77% |
| Hepatotoxicity | - | 0.5664 | 56.64% |
| skin sensitisation | + | 0.5816 | 58.16% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7624 | 76.24% |
| Acute Oral Toxicity (c) | IV | 0.5902 | 59.02% |
| Estrogen receptor binding | - | 0.8203 | 82.03% |
| Androgen receptor binding | - | 0.7922 | 79.22% |
| Thyroid receptor binding | - | 0.8179 | 81.79% |
| Glucocorticoid receptor binding | - | 0.9394 | 93.94% |
| Aromatase binding | - | 0.8750 | 87.50% |
| PPAR gamma | - | 0.9084 | 90.84% |
| Honey bee toxicity | - | 0.9405 | 94.05% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9628 | 96.28% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.16% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.80% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.51% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.98% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.92% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.70% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.63% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.17% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.55% | 96.00% |
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 | 243003 |
| LOTUS | LTS0230870 |
| wikiData | Q72490893 |