4-Hydroxy-2-[hydroxy-(4-hydroxy-3-methoxy-phenyl)methyl]-3-(hydroxymethyl)butanoic acid
| Internal ID | ba9405ff-89e5-45a7-ba40-d9c42cf3a02e |
| Taxonomy | Phenylpropanoids and polyketides > Phenylpropanoic acids |
| IUPAC Name | 4-hydroxy-2-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)butanoic acid |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(C(C(CO)CO)C(=O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C(C(C(CO)CO)C(=O)O)O)O |
| InChI | InChI=1S/C13H18O7/c1-20-10-4-7(2-3-9(10)16)12(17)11(13(18)19)8(5-14)6-15/h2-4,8,11-12,14-17H,5-6H2,1H3,(H,18,19) |
| InChI Key | YRZVVDHUZVXLCS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H18O7 |
| Molecular Weight | 286.28 g/mol |
| Exact Mass | 286.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.26 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| CHEMBL2334857 |
| 4-hydroxy-2-[hydroxy-(4-hydroxy-3-methoxy-phenyl)methyl]-3-(hydroxymethyl)butanoic acid |
![2D Structure of 4-Hydroxy-2-[hydroxy-(4-hydroxy-3-methoxy-phenyl)methyl]-3-(hydroxymethyl)butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4-hydroxy-2-hydroxy-4-hydroxy-3-methoxy-phenylmethyl-3-hydroxymethylbutanoic-acid.jpg "2D Structure of 4-Hydroxy-2-[hydroxy-(4-hydroxy-3-methoxy-phenyl)methyl]-3-(hydroxymethyl)butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7978 | 79.78% |
| Caco-2 | - | 0.8529 | 85.29% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7471 | 74.71% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9034 | 90.34% |
| OATP1B3 inhibitior | + | 0.9698 | 96.98% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9525 | 95.25% |
| P-glycoprotein inhibitior | - | 0.9751 | 97.51% |
| P-glycoprotein substrate | - | 0.8400 | 84.00% |
| CYP3A4 substrate | - | 0.6433 | 64.33% |
| CYP2C9 substrate | + | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8048 | 80.48% |
| CYP3A4 inhibition | - | 0.9300 | 93.00% |
| CYP2C9 inhibition | - | 0.8255 | 82.55% |
| CYP2C19 inhibition | - | 0.9325 | 93.25% |
| CYP2D6 inhibition | - | 0.9564 | 95.64% |
| CYP1A2 inhibition | - | 0.7475 | 74.75% |
| CYP2C8 inhibition | - | 0.8293 | 82.93% |
| CYP inhibitory promiscuity | - | 0.8122 | 81.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8323 | 83.23% |
| Carcinogenicity (trinary) | Non-required | 0.7514 | 75.14% |
| Eye corrosion | - | 0.9659 | 96.59% |
| Eye irritation | - | 0.9133 | 91.33% |
| Skin irritation | - | 0.6314 | 63.14% |
| Skin corrosion | - | 0.9543 | 95.43% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3640 | 36.40% |
| Micronuclear | - | 0.6686 | 66.86% |
| Hepatotoxicity | - | 0.7172 | 71.72% |
| skin sensitisation | - | 0.7408 | 74.08% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8644 | 86.44% |
| Acute Oral Toxicity (c) | III | 0.7473 | 74.73% |
| Estrogen receptor binding | + | 0.5852 | 58.52% |
| Androgen receptor binding | + | 0.5306 | 53.06% |
| Thyroid receptor binding | - | 0.5855 | 58.55% |
| Glucocorticoid receptor binding | - | 0.5109 | 51.09% |
| Aromatase binding | - | 0.7072 | 70.72% |
| PPAR gamma | - | 0.5450 | 54.50% |
| Honey bee toxicity | - | 0.9352 | 93.52% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.7106 | 71.06% |
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 | 97.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.47% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.30% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.99% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.32% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.09% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.90% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.33% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.78% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.60% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.58% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.91% | 89.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.37% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.17% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71577010 |
| LOTUS | LTS0150071 |
| wikiData | Q105359468 |