Hexyl 2-formyl-3-hydroxybenzoate
| Internal ID | 0b438755-9884-4e71-bd98-dd4df808d0f0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > m-Hydroxybenzoic acid esters |
| IUPAC Name | hexyl 2-formyl-3-hydroxybenzoate |
| SMILES (Canonical) | CCCCCCOC(=O)C1=C(C(=CC=C1)O)C=O |
| SMILES (Isomeric) | CCCCCCOC(=O)C1=C(C(=CC=C1)O)C=O |
| InChI | InChI=1S/C14H18O4/c1-2-3-4-5-9-18-14(17)11-7-6-8-13(16)12(11)10-15/h6-8,10,16H,2-5,9H2,1H3 |
| InChI Key | PIQGZGXYEQYPKR-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C14H18O4 |
| Molecular Weight | 250.29 g/mol |
| Exact Mass | 250.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| 131524-42-0 |
| Hexyl rhizoglyphinate |
| SCHEMBL9618115 |
| DTXSID90157097 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.7231 | 72.31% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.9354 | 93.54% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8836 | 88.36% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9105 | 91.05% |
| P-glycoprotein inhibitior | - | 0.9379 | 93.79% |
| P-glycoprotein substrate | - | 0.7841 | 78.41% |
| CYP3A4 substrate | - | 0.5095 | 50.95% |
| CYP2C9 substrate | - | 0.6101 | 61.01% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.7721 | 77.21% |
| CYP2C9 inhibition | - | 0.7830 | 78.30% |
| CYP2C19 inhibition | + | 0.5601 | 56.01% |
| CYP2D6 inhibition | - | 0.8636 | 86.36% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.6215 | 62.15% |
| CYP inhibitory promiscuity | - | 0.9001 | 90.01% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7523 | 75.23% |
| Carcinogenicity (trinary) | Non-required | 0.6633 | 66.33% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | + | 0.9793 | 97.93% |
| Skin irritation | - | 0.7035 | 70.35% |
| Skin corrosion | - | 0.9750 | 97.50% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6475 | 64.75% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.7181 | 71.81% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.8594 | 85.94% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5458 | 54.58% |
| Acute Oral Toxicity (c) | III | 0.7957 | 79.57% |
| Estrogen receptor binding | + | 0.7668 | 76.68% |
| Androgen receptor binding | + | 0.7843 | 78.43% |
| Thyroid receptor binding | - | 0.5345 | 53.45% |
| Glucocorticoid receptor binding | - | 0.6659 | 66.59% |
| Aromatase binding | - | 0.7142 | 71.42% |
| PPAR gamma | + | 0.8588 | 85.88% |
| Honey bee toxicity | - | 0.9819 | 98.19% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7553 | 75.53% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.20% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 94.00% | 98.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.98% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.16% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.12% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.56% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.96% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.72% | 93.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.64% | 93.04% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.83% | 97.79% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.80% | 80.78% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.06% | 91.24% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.06% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.06% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 183067 |
| LOTUS | LTS0267819 |
| wikiData | Q83025222 |