6-(2-formyl-6-hydroxy-4-methylphenoxy)-3-[(1S)-1-hydroxy-3-methylbutyl]-2-methoxybenzoic acid
| Internal ID | 33198b7f-a947-4ded-8dc1-4223346c2269 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 6-(2-formyl-6-hydroxy-4-methylphenoxy)-3-[(1S)-1-hydroxy-3-methylbutyl]-2-methoxybenzoic acid |
| SMILES (Canonical) | CC1=CC(=C(C(=C1)O)OC2=C(C(=C(C=C2)C(CC(C)C)O)OC)C(=O)O)C=O |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1)O)OC2=C(C(=C(C=C2)[C@H](CC(C)C)O)OC)C(=O)O)C=O |
| InChI | InChI=1S/C21H24O7/c1-11(2)7-15(23)14-5-6-17(18(21(25)26)20(14)27-4)28-19-13(10-22)8-12(3)9-16(19)24/h5-6,8-11,15,23-24H,7H2,1-4H3,(H,25,26)/t15-/m0/s1 |
| InChI Key | BMVVUSNXBMJARY-HNNXBMFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O7 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 6-(2-formyl-6-hydroxy-4-methylphenoxy)-3-[(1S)-1-hydroxy-3-methylbutyl]-2-methoxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6-2-formyl-6-hydroxy-4-methylphenoxy-3-1s-1-hydroxy-3-methylbutyl-2-methoxybenzoic-acid.jpg "2D Structure of 6-(2-formyl-6-hydroxy-4-methylphenoxy)-3-[(1S)-1-hydroxy-3-methylbutyl]-2-methoxybenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9755 | 97.55% |
| Caco-2 | + | 0.5849 | 58.49% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8493 | 84.93% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8333 | 83.33% |
| OATP1B3 inhibitior | - | 0.2967 | 29.67% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7449 | 74.49% |
| P-glycoprotein inhibitior | - | 0.5638 | 56.38% |
| P-glycoprotein substrate | - | 0.6432 | 64.32% |
| CYP3A4 substrate | + | 0.5635 | 56.35% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8315 | 83.15% |
| CYP3A4 inhibition | - | 0.9143 | 91.43% |
| CYP2C9 inhibition | - | 0.7327 | 73.27% |
| CYP2C19 inhibition | - | 0.7920 | 79.20% |
| CYP2D6 inhibition | - | 0.7446 | 74.46% |
| CYP1A2 inhibition | + | 0.5243 | 52.43% |
| CYP2C8 inhibition | + | 0.5116 | 51.16% |
| CYP inhibitory promiscuity | - | 0.9182 | 91.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7242 | 72.42% |
| Carcinogenicity (trinary) | Non-required | 0.6963 | 69.63% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.6988 | 69.88% |
| Skin irritation | - | 0.9057 | 90.57% |
| Skin corrosion | - | 0.9724 | 97.24% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6090 | 60.90% |
| Micronuclear | - | 0.5082 | 50.82% |
| Hepatotoxicity | + | 0.5833 | 58.33% |
| skin sensitisation | - | 0.8919 | 89.19% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8348 | 83.48% |
| Acute Oral Toxicity (c) | III | 0.6338 | 63.38% |
| Estrogen receptor binding | + | 0.7898 | 78.98% |
| Androgen receptor binding | + | 0.5907 | 59.07% |
| Thyroid receptor binding | + | 0.5814 | 58.14% |
| Glucocorticoid receptor binding | + | 0.8475 | 84.75% |
| Aromatase binding | + | 0.5562 | 55.62% |
| PPAR gamma | + | 0.7270 | 72.70% |
| Honey bee toxicity | - | 0.8958 | 89.58% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 | 96.69% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.77% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 93.36% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.74% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.52% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.36% | 99.15% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 91.23% | 98.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.47% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.68% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.42% | 97.21% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.73% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.80% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.66% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.00% | 94.45% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.70% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.32% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.06% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.70% | 92.29% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.84% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162943568 |
| LOTUS | LTS0263194 |
| wikiData | Q104938617 |