2-Formyl-3-hydroxybenzyl formate
| Internal ID | c37a8291-771e-48c3-bedb-09729ffac155 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls |
| IUPAC Name | (2-formyl-3-hydroxyphenyl)methyl formate |
| SMILES (Canonical) | C1=CC(=C(C(=C1)O)C=O)COC=O |
| SMILES (Isomeric) | C1=CC(=C(C(=C1)O)C=O)COC=O |
| InChI | InChI=1S/C9H8O4/c10-4-8-7(5-13-6-11)2-1-3-9(8)12/h1-4,6,12H,5H2 |
| InChI Key | ZQLOGGFKEUYKJR-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C9H8O4 |
| Molecular Weight | 180.16 g/mol |
| Exact Mass | 180.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.88 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| SCHEMBL17967771 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9613 | 96.13% |
| Caco-2 | + | 0.7360 | 73.60% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.9410 | 94.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9205 | 92.05% |
| OATP1B3 inhibitior | + | 0.9722 | 97.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9432 | 94.32% |
| P-glycoprotein inhibitior | - | 0.9865 | 98.65% |
| P-glycoprotein substrate | - | 0.9590 | 95.90% |
| CYP3A4 substrate | - | 0.6191 | 61.91% |
| CYP2C9 substrate | - | 0.6294 | 62.94% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.9253 | 92.53% |
| CYP2C9 inhibition | - | 0.7676 | 76.76% |
| CYP2C19 inhibition | - | 0.8096 | 80.96% |
| CYP2D6 inhibition | - | 0.9096 | 90.96% |
| CYP1A2 inhibition | - | 0.8603 | 86.03% |
| CYP2C8 inhibition | - | 0.7515 | 75.15% |
| CYP inhibitory promiscuity | - | 0.8748 | 87.48% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.6837 | 68.37% |
| Carcinogenicity (trinary) | Non-required | 0.7272 | 72.72% |
| Eye corrosion | - | 0.9352 | 93.52% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.6129 | 61.29% |
| Skin corrosion | - | 0.9652 | 96.52% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8077 | 80.77% |
| Micronuclear | - | 0.5393 | 53.93% |
| Hepatotoxicity | + | 0.5085 | 50.85% |
| skin sensitisation | - | 0.6800 | 68.00% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5949 | 59.49% |
| Acute Oral Toxicity (c) | III | 0.6819 | 68.19% |
| Estrogen receptor binding | - | 0.7273 | 72.73% |
| Androgen receptor binding | - | 0.6914 | 69.14% |
| Thyroid receptor binding | - | 0.6945 | 69.45% |
| Glucocorticoid receptor binding | - | 0.8303 | 83.03% |
| Aromatase binding | - | 0.6779 | 67.79% |
| PPAR gamma | - | 0.5768 | 57.68% |
| Honey bee toxicity | - | 0.8932 | 89.32% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9651 | 96.51% |
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 | 95.97% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.73% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.23% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.29% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.16% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.73% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 80.58% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86173566 |
| LOTUS | LTS0140570 |
| wikiData | Q105381526 |