4-Hydroxy-3-(7-hydroxy-4-oxochromen-3-yl)hex-2-enedioic acid
| Internal ID | 9440a5f2-3719-43e6-816a-a8636caf1943 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 4-hydroxy-3-(7-hydroxy-4-oxochromen-3-yl)hex-2-enedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O8/c16-7-1-2-8-12(3-7)23-6-10(15(8)22)9(4-13(18)19)11(17)5-14(20)21/h1-4,6,11,16-17H,5H2,(H,18,19)(H,20,21) |
| InChI Key | JWGIPNWTSPSMIA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H12O8 |
| Molecular Weight | 320.25 g/mol |
| Exact Mass | 320.05321734 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.80 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9451 | 94.51% |
| Caco-2 | - | 0.8047 | 80.47% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5956 | 59.56% |
| OATP2B1 inhibitior | - | 0.5613 | 56.13% |
| OATP1B1 inhibitior | + | 0.8629 | 86.29% |
| OATP1B3 inhibitior | + | 0.8807 | 88.07% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7754 | 77.54% |
| P-glycoprotein inhibitior | - | 0.9509 | 95.09% |
| P-glycoprotein substrate | - | 0.7300 | 73.00% |
| CYP3A4 substrate | - | 0.5227 | 52.27% |
| CYP2C9 substrate | - | 0.5785 | 57.85% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | - | 0.6193 | 61.93% |
| CYP2C9 inhibition | - | 0.5087 | 50.87% |
| CYP2C19 inhibition | - | 0.7815 | 78.15% |
| CYP2D6 inhibition | - | 0.9172 | 91.72% |
| CYP1A2 inhibition | - | 0.9283 | 92.83% |
| CYP2C8 inhibition | + | 0.4766 | 47.66% |
| CYP inhibitory promiscuity | - | 0.5300 | 53.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5615 | 56.15% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.4837 | 48.37% |
| Skin irritation | - | 0.6227 | 62.27% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | - | 0.7424 | 74.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8962 | 89.62% |
| Micronuclear | + | 0.8059 | 80.59% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | - | 0.6287 | 62.87% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6488 | 64.88% |
| Acute Oral Toxicity (c) | II | 0.3435 | 34.35% |
| Estrogen receptor binding | + | 0.7591 | 75.91% |
| Androgen receptor binding | + | 0.8592 | 85.92% |
| Thyroid receptor binding | - | 0.6238 | 62.38% |
| Glucocorticoid receptor binding | + | 0.7255 | 72.55% |
| Aromatase binding | - | 0.5240 | 52.40% |
| PPAR gamma | + | 0.8077 | 80.77% |
| Honey bee toxicity | - | 0.8015 | 80.15% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9669 | 96.69% |
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 | 99.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.62% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.96% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.05% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.13% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.45% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.06% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.81% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.10% | 95.50% |
| CHEMBL3194 | P02766 | Transthyretin | 81.51% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.56% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162935323 |
| LOTUS | LTS0107781 |
| wikiData | Q104169934 |