3-[3-[5-(2-Carboxyethyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoic acid
| Internal ID | a985a1a2-6921-41f2-8e28-1039a51859e2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives |
| IUPAC Name | 3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h7-10,25-26H,3-6H2,1-2H3,(H,21,22)(H,23,24) |
| InChI Key | JRBMIJHXCZHZNJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O8 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 3-[3-[5-(2-Carboxyethyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/07/3-3-5-2-carboxyethyl-2-hydroxy-3-methoxyphenyl-4-hydroxy-5-methoxyphenylpropanoic-acid.jpg "2D Structure of 3-[3-[5-(2-Carboxyethyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9686 | 96.86% |
| Caco-2 | - | 0.6709 | 67.09% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.9276 | 92.76% |
| OATP2B1 inhibitior | - | 0.5662 | 56.62% |
| OATP1B1 inhibitior | + | 0.8128 | 81.28% |
| OATP1B3 inhibitior | + | 0.8323 | 83.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8431 | 84.31% |
| P-glycoprotein inhibitior | - | 0.4666 | 46.66% |
| P-glycoprotein substrate | - | 0.8242 | 82.42% |
| CYP3A4 substrate | - | 0.5441 | 54.41% |
| CYP2C9 substrate | + | 0.5641 | 56.41% |
| CYP2D6 substrate | - | 0.7778 | 77.78% |
| CYP3A4 inhibition | - | 0.9354 | 93.54% |
| CYP2C9 inhibition | - | 0.6474 | 64.74% |
| CYP2C19 inhibition | - | 0.7600 | 76.00% |
| CYP2D6 inhibition | - | 0.9119 | 91.19% |
| CYP1A2 inhibition | - | 0.5351 | 53.51% |
| CYP2C8 inhibition | + | 0.6630 | 66.30% |
| CYP inhibitory promiscuity | - | 0.8856 | 88.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7711 | 77.11% |
| Carcinogenicity (trinary) | Non-required | 0.7053 | 70.53% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.4829 | 48.29% |
| Skin irritation | - | 0.8211 | 82.11% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6489 | 64.89% |
| Micronuclear | - | 0.5323 | 53.23% |
| Hepatotoxicity | - | 0.6055 | 60.55% |
| skin sensitisation | - | 0.9455 | 94.55% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8778 | 87.78% |
| Acute Oral Toxicity (c) | III | 0.7210 | 72.10% |
| Estrogen receptor binding | + | 0.9184 | 91.84% |
| Androgen receptor binding | + | 0.5643 | 56.43% |
| Thyroid receptor binding | + | 0.6073 | 60.73% |
| Glucocorticoid receptor binding | + | 0.8506 | 85.06% |
| Aromatase binding | + | 0.6803 | 68.03% |
| PPAR gamma | + | 0.7363 | 73.63% |
| Honey bee toxicity | - | 0.9598 | 95.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7904 | 79.04% |
| Fish aquatic toxicity | + | 0.9540 | 95.40% |
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 | 97.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.76% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.81% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.63% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.42% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.60% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.90% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.48% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.65% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.08% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.47% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.61% | 90.00% |
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