3-[4-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
| Internal ID | d3fb44bb-106c-49e9-91bc-7b9f5b538a54 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid |
| SMILES (Canonical) | C1=CC(=CC=C1C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O |
| InChI | InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18) |
| InChI Key | LJFYQZQUAULRDF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O8 |
| Molecular Weight | 326.30 g/mol |
| Exact Mass | 326.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -1.04 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[4-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-4-345-trihydroxy-6-hydroxymethyloxan-2-yloxyphenylprop-2-enoic-acid.jpg "2D Structure of 3-[4-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6586 | 65.86% |
| Caco-2 | - | 0.8362 | 83.62% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6540 | 65.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9445 | 94.45% |
| OATP1B3 inhibitior | + | 0.9585 | 95.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8589 | 85.89% |
| P-glycoprotein inhibitior | - | 0.9311 | 93.11% |
| P-glycoprotein substrate | - | 0.9783 | 97.83% |
| CYP3A4 substrate | - | 0.5460 | 54.60% |
| CYP2C9 substrate | - | 0.6072 | 60.72% |
| CYP2D6 substrate | - | 0.8725 | 87.25% |
| CYP3A4 inhibition | - | 0.8714 | 87.14% |
| CYP2C9 inhibition | - | 0.9035 | 90.35% |
| CYP2C19 inhibition | - | 0.9208 | 92.08% |
| CYP2D6 inhibition | - | 0.9296 | 92.96% |
| CYP1A2 inhibition | - | 0.9429 | 94.29% |
| CYP2C8 inhibition | - | 0.6647 | 66.47% |
| CYP inhibitory promiscuity | - | 0.6603 | 66.03% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6972 | 69.72% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.8487 | 84.87% |
| Skin irritation | - | 0.8077 | 80.77% |
| Skin corrosion | - | 0.9674 | 96.74% |
| Ames mutagenesis | - | 0.8370 | 83.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6151 | 61.51% |
| Micronuclear | - | 0.5567 | 55.67% |
| Hepatotoxicity | - | 0.9250 | 92.50% |
| skin sensitisation | - | 0.7900 | 79.00% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7576 | 75.76% |
| Acute Oral Toxicity (c) | III | 0.6766 | 67.66% |
| Estrogen receptor binding | - | 0.7782 | 77.82% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5391 | 53.91% |
| Glucocorticoid receptor binding | - | 0.5849 | 58.49% |
| Aromatase binding | - | 0.6448 | 64.48% |
| PPAR gamma | + | 0.6628 | 66.28% |
| Honey bee toxicity | - | 0.8562 | 85.62% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7654 | 76.54% |
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 | 97.05% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.35% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.10% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.08% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.35% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.38% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.81% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.53% | 90.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.32% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.41% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.87% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.75% | 90.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.44% | 89.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73208527 |
| LOTUS | LTS0116640 |
| wikiData | Q105152553 |