3-Hydroxy-4-(4-hydroxyphenyl)-5-methoxycarbonyl-5-(4-hydroxy-3-formylbenzyl)-2,5-dihydro-2-furanone
| Internal ID | 9a327ad9-788b-4092-9134-90f5e1a6264a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | methyl (2R)-2-[(3-formyl-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
| SMILES (Canonical) | COC(=O)C1(C(=C(C(=O)O1)O)C2=CC=C(C=C2)O)CC3=CC(=C(C=C3)O)C=O |
| SMILES (Isomeric) | COC(=O)[C@]1(C(=C(C(=O)O1)O)C2=CC=C(C=C2)O)CC3=CC(=C(C=C3)O)C=O |
| InChI | InChI=1S/C20H16O8/c1-27-19(26)20(9-11-2-7-15(23)13(8-11)10-21)16(17(24)18(25)28-20)12-3-5-14(22)6-4-12/h2-8,10,22-24H,9H2,1H3/t20-/m1/s1 |
| InChI Key | XRPSJKOYIJOFHY-HXUWFJFHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H16O8 |
| Molecular Weight | 384.30 g/mol |
| Exact Mass | 384.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 3-hydroxy-4-(4-hydroxyphenyl)-5-methoxycarbonyl-5-(4-hydroxy-3-formylbenzyl)-2,5-dihydro-2-furanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9516 | 95.16% |
| Caco-2 | - | 0.5405 | 54.05% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8389 | 83.89% |
| OATP2B1 inhibitior | + | 0.5642 | 56.42% |
| OATP1B1 inhibitior | + | 0.8044 | 80.44% |
| OATP1B3 inhibitior | + | 0.8942 | 89.42% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8093 | 80.93% |
| P-glycoprotein inhibitior | - | 0.7047 | 70.47% |
| P-glycoprotein substrate | - | 0.7151 | 71.51% |
| CYP3A4 substrate | + | 0.5978 | 59.78% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8738 | 87.38% |
| CYP3A4 inhibition | - | 0.7127 | 71.27% |
| CYP2C9 inhibition | + | 0.8064 | 80.64% |
| CYP2C19 inhibition | + | 0.6663 | 66.63% |
| CYP2D6 inhibition | - | 0.8961 | 89.61% |
| CYP1A2 inhibition | - | 0.6638 | 66.38% |
| CYP2C8 inhibition | + | 0.8343 | 83.43% |
| CYP inhibitory promiscuity | + | 0.8278 | 82.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9282 | 92.82% |
| Carcinogenicity (trinary) | Danger | 0.5087 | 50.87% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.6530 | 65.30% |
| Skin irritation | - | 0.7862 | 78.62% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7192 | 71.92% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | + | 0.5481 | 54.81% |
| skin sensitisation | - | 0.8048 | 80.48% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5842 | 58.42% |
| Acute Oral Toxicity (c) | III | 0.4674 | 46.74% |
| Estrogen receptor binding | + | 0.8719 | 87.19% |
| Androgen receptor binding | + | 0.7791 | 77.91% |
| Thyroid receptor binding | + | 0.5140 | 51.40% |
| Glucocorticoid receptor binding | + | 0.8269 | 82.69% |
| Aromatase binding | + | 0.5983 | 59.83% |
| PPAR gamma | + | 0.7142 | 71.42% |
| Honey bee toxicity | - | 0.8291 | 82.91% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 98.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.97% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.14% | 85.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.99% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.71% | 94.45% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 94.88% | 98.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.18% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.55% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.13% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.87% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.19% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.27% | 92.29% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.16% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.35% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.78% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.69% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.82% | 98.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.55% | 97.28% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.07% | 90.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.95% | 96.95% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.15% | 95.53% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.13% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587026 |
| LOTUS | LTS0262059 |
| wikiData | Q77519849 |