(5Z)-5-[(3,4-dihydroxy-5-methoxy-phenyl)methylene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one
| Internal ID | 612606e7-68fa-47ab-b894-204f048d765c |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | (5Z)-5-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)O)C=C2C(=C(C(=O)O2)C3=CC=C(C=C3)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)O)/C=C\2/C(=C(C(=O)O2)C3=CC=C(C=C3)O)O |
| InChI | InChI=1S/C18H14O7/c1-24-13-7-9(6-12(20)16(13)21)8-14-17(22)15(18(23)25-14)10-2-4-11(19)5-3-10/h2-8,19-22H,1H3/b14-8- |
| InChI Key | MYJVNAXQWDAVRD-ZSOIEALJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H14O7 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| (5Z)-5-[(3,4-dihydroxy-5-methoxy-phenyl)methylene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one |
![2D Structure of (5Z)-5-[(3,4-dihydroxy-5-methoxy-phenyl)methylene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5z-5-34-dihydroxy-5-methoxy-phenylmethylene-4-hydroxy-3-4-hydroxyphenylfuran-2-one.jpg "2D Structure of (5Z)-5-[(3,4-dihydroxy-5-methoxy-phenyl)methylene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | - | 0.6242 | 62.42% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7892 | 78.92% |
| OATP2B1 inhibitior | + | 0.5722 | 57.22% |
| OATP1B1 inhibitior | + | 0.8770 | 87.70% |
| OATP1B3 inhibitior | + | 0.9536 | 95.36% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6845 | 68.45% |
| P-glycoprotein inhibitior | - | 0.6139 | 61.39% |
| P-glycoprotein substrate | - | 0.9154 | 91.54% |
| CYP3A4 substrate | + | 0.5401 | 54.01% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.8695 | 86.95% |
| CYP3A4 inhibition | - | 0.7648 | 76.48% |
| CYP2C9 inhibition | + | 0.7478 | 74.78% |
| CYP2C19 inhibition | + | 0.8811 | 88.11% |
| CYP2D6 inhibition | - | 0.9156 | 91.56% |
| CYP1A2 inhibition | + | 0.6749 | 67.49% |
| CYP2C8 inhibition | + | 0.8253 | 82.53% |
| CYP inhibitory promiscuity | + | 0.9184 | 91.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Danger | 0.4881 | 48.81% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | + | 0.7860 | 78.60% |
| Skin irritation | - | 0.7441 | 74.41% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6996 | 69.96% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6051 | 60.51% |
| skin sensitisation | - | 0.8114 | 81.14% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5419 | 54.19% |
| Acute Oral Toxicity (c) | III | 0.4555 | 45.55% |
| Estrogen receptor binding | + | 0.9110 | 91.10% |
| Androgen receptor binding | + | 0.8505 | 85.05% |
| Thyroid receptor binding | + | 0.7374 | 73.74% |
| Glucocorticoid receptor binding | + | 0.7633 | 76.33% |
| Aromatase binding | + | 0.6094 | 60.94% |
| PPAR gamma | + | 0.8411 | 84.11% |
| Honey bee toxicity | - | 0.8697 | 86.97% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 | 98.89% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.24% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.37% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.46% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.60% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.94% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.15% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.85% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.46% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.41% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.66% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.44% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.73% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.57% | 95.50% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.16% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.28% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.97% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.92% | 99.23% |
| CHEMBL1921 | P47901 | Vasopressin V1b receptor | 80.63% | 92.50% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.43% | 98.35% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 134815743 |
| LOTUS | LTS0152939 |
| wikiData | Q105174962 |