6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-[(1S)-1-hydroxy-3-methylbutyl]-2-methoxybenzoic acid
| Internal ID | 7583e55c-d703-46b8-894c-10674636cfac |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 6-[2-hydroxy-6-(hydroxymethyl)-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)CO |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1)O)OC2=C(C(=C(C=C2)[C@H](CC(C)C)O)OC)C(=O)O)CO |
| InChI | InChI=1S/C21H26O7/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/h5-6,8-9,11,15,22-24H,7,10H2,1-4H3,(H,25,26)/t15-/m0/s1 |
| InChI Key | UBLWVDAGKZUFHH-HNNXBMFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O7 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-[(1S)-1-hydroxy-3-methylbutyl]-2-methoxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/07/cc155c00-2640-11ee-aa0e-d169a72e11cf.jpg "2D Structure of 6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-[(1S)-1-hydroxy-3-methylbutyl]-2-methoxybenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9575 | 95.75% |
| Caco-2 | + | 0.5763 | 57.63% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8488 | 84.88% |
| OATP2B1 inhibitior | - | 0.5751 | 57.51% |
| OATP1B1 inhibitior | + | 0.9038 | 90.38% |
| OATP1B3 inhibitior | + | 0.8628 | 86.28% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7314 | 73.14% |
| P-glycoprotein inhibitior | - | 0.6050 | 60.50% |
| P-glycoprotein substrate | - | 0.6916 | 69.16% |
| CYP3A4 substrate | + | 0.5610 | 56.10% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8382 | 83.82% |
| CYP3A4 inhibition | - | 0.7241 | 72.41% |
| CYP2C9 inhibition | - | 0.6143 | 61.43% |
| CYP2C19 inhibition | - | 0.7172 | 71.72% |
| CYP2D6 inhibition | - | 0.8576 | 85.76% |
| CYP1A2 inhibition | + | 0.6087 | 60.87% |
| CYP2C8 inhibition | + | 0.4586 | 45.86% |
| CYP inhibitory promiscuity | - | 0.7503 | 75.03% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7034 | 70.34% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.7248 | 72.48% |
| Skin irritation | - | 0.8695 | 86.95% |
| Skin corrosion | - | 0.9789 | 97.89% |
| Ames mutagenesis | - | 0.6323 | 63.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5933 | 59.33% |
| Micronuclear | - | 0.6908 | 69.08% |
| Hepatotoxicity | - | 0.5042 | 50.42% |
| skin sensitisation | - | 0.7846 | 78.46% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8120 | 81.20% |
| Acute Oral Toxicity (c) | III | 0.7057 | 70.57% |
| Estrogen receptor binding | + | 0.8360 | 83.60% |
| Androgen receptor binding | + | 0.6298 | 62.98% |
| Thyroid receptor binding | + | 0.6089 | 60.89% |
| Glucocorticoid receptor binding | + | 0.8437 | 84.37% |
| Aromatase binding | + | 0.6402 | 64.02% |
| PPAR gamma | + | 0.7704 | 77.04% |
| Honey bee toxicity | - | 0.8915 | 89.15% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.8174 | 81.74% |
| Fish aquatic toxicity | + | 0.9546 | 95.46% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.15% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.72% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.32% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.27% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.21% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.89% | 90.20% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.20% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.67% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.63% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.94% | 96.95% |
| CHEMBL3194 | P02766 | Transthyretin | 84.43% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.55% | 97.21% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.47% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.28% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.17% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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