3-[3-Methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
| Internal ID | 8890a295-bb53-42e9-b84e-69fb33ceeb4b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O |
| InChI | InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19) |
| InChI Key | IEMIRSXOYFWPFD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O9 |
| Molecular Weight | 356.32 g/mol |
| Exact Mass | 356.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.03 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[3-Methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-3-methoxy-4-345-trihydroxy-6-hydroxymethyloxan-2-yloxyphenylprop-2-enoic-acid.jpg "2D Structure of 3-[3-Methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5999 | 59.99% |
| Caco-2 | - | 0.8423 | 84.23% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6113 | 61.13% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8946 | 89.46% |
| OATP1B3 inhibitior | + | 0.9745 | 97.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6087 | 60.87% |
| P-glycoprotein inhibitior | - | 0.8945 | 89.45% |
| P-glycoprotein substrate | - | 0.9024 | 90.24% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | - | 0.8029 | 80.29% |
| CYP2C9 inhibition | - | 0.8622 | 86.22% |
| CYP2C19 inhibition | - | 0.8645 | 86.45% |
| CYP2D6 inhibition | - | 0.9104 | 91.04% |
| CYP1A2 inhibition | - | 0.8780 | 87.80% |
| CYP2C8 inhibition | + | 0.5987 | 59.87% |
| CYP inhibitory promiscuity | - | 0.5991 | 59.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7362 | 73.62% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9425 | 94.25% |
| Skin irritation | - | 0.8038 | 80.38% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6058 | 60.58% |
| Micronuclear | + | 0.5233 | 52.33% |
| Hepatotoxicity | - | 0.8500 | 85.00% |
| skin sensitisation | - | 0.8220 | 82.20% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8680 | 86.80% |
| Acute Oral Toxicity (c) | III | 0.7589 | 75.89% |
| Estrogen receptor binding | - | 0.6488 | 64.88% |
| Androgen receptor binding | - | 0.5343 | 53.43% |
| Thyroid receptor binding | + | 0.5156 | 51.56% |
| Glucocorticoid receptor binding | - | 0.5234 | 52.34% |
| Aromatase binding | - | 0.6232 | 62.32% |
| PPAR gamma | + | 0.5844 | 58.44% |
| Honey bee toxicity | - | 0.8733 | 87.33% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6755 | 67.55% |
| Fish aquatic toxicity | + | 0.6926 | 69.26% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.74% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.22% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.23% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.07% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.51% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.09% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 84.37% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.35% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.30% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.44% | 89.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.25% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.47% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73021256 |
| LOTUS | LTS0043392 |
| wikiData | Q105111856 |