sodium;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | 11c65e7f-bda6-4e61-93a5-a91e286552d8 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acids |
| IUPAC Name | sodium (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O4.Na/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1/b5-3-; |
| InChI Key | NCTHNHPAQAVBEB-FBZPGIPVSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C10H9NaO4 |
| Molecular Weight | 216.17 g/mol |
| Exact Mass | 216.03985305 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -2.83 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9554 | 95.54% |
| Caco-2 | + | 0.5801 | 58.01% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7961 | 79.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9471 | 94.71% |
| OATP1B3 inhibitior | + | 0.9648 | 96.48% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8059 | 80.59% |
| P-glycoprotein inhibitior | - | 0.9866 | 98.66% |
| P-glycoprotein substrate | - | 0.9614 | 96.14% |
| CYP3A4 substrate | - | 0.6153 | 61.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8659 | 86.59% |
| CYP3A4 inhibition | - | 0.9212 | 92.12% |
| CYP2C9 inhibition | - | 0.8301 | 83.01% |
| CYP2C19 inhibition | - | 0.7744 | 77.44% |
| CYP2D6 inhibition | - | 0.9410 | 94.10% |
| CYP1A2 inhibition | - | 0.7715 | 77.15% |
| CYP2C8 inhibition | + | 0.6551 | 65.51% |
| CYP inhibitory promiscuity | - | 0.8642 | 86.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7197 | 71.97% |
| Carcinogenicity (trinary) | Non-required | 0.5662 | 56.62% |
| Eye corrosion | - | 0.7629 | 76.29% |
| Eye irritation | + | 0.9932 | 99.32% |
| Skin irritation | + | 0.5709 | 57.09% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7574 | 75.74% |
| Micronuclear | + | 0.6488 | 64.88% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8603 | 86.03% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5908 | 59.08% |
| Acute Oral Toxicity (c) | III | 0.5913 | 59.13% |
| Estrogen receptor binding | + | 0.5509 | 55.09% |
| Androgen receptor binding | + | 0.5836 | 58.36% |
| Thyroid receptor binding | - | 0.7859 | 78.59% |
| Glucocorticoid receptor binding | - | 0.6863 | 68.63% |
| Aromatase binding | - | 0.8404 | 84.04% |
| PPAR gamma | - | 0.6500 | 65.00% |
| Honey bee toxicity | - | 0.9392 | 93.92% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9554 | 95.54% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.45% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.15% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.53% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 94.33% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.81% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.67% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.62% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.20% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.16% | 89.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.35% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.25% | 94.45% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.60% | 80.78% |
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