Sazkxuitorbged-yefohotdsa-
| Internal ID | 830d4797-a790-4b9d-b8ed-402674b22d48 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(7R)-7-methyl-6,8-dioxo-3-[(E)-3-oxoprop-1-enyl]isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H16O8/c1-11-6-13(23)9-16(24)18(11)20(27)29-21(2)17(25)8-12-7-14(4-3-5-22)28-10-15(12)19(21)26/h3-10,23-24H,1-2H3/b4-3+/t21-/m1/s1 |
| InChI Key | SAZKXUITORBGED-YEFOHOTDSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H16O8 |
| Molecular Weight | 396.30 g/mol |
| Exact Mass | 396.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| InChI=1/C21H16O8/c1-11-6-13(23)9-16(24)18(11)20(27)29-21(2)17(25)8-12-7-14(4-3-5-22)28-10-15(12)19(21)26/h3-10,23-24H,1-2H3/b4-3+/t21-/m1/s1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9562 | 95.62% |
| Caco-2 | - | 0.5854 | 58.54% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6858 | 68.58% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8258 | 82.58% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7338 | 73.38% |
| P-glycoprotein inhibitior | - | 0.4402 | 44.02% |
| P-glycoprotein substrate | - | 0.6624 | 66.24% |
| CYP3A4 substrate | + | 0.6541 | 65.41% |
| CYP2C9 substrate | - | 0.8082 | 80.82% |
| CYP2D6 substrate | - | 0.8880 | 88.80% |
| CYP3A4 inhibition | - | 0.7664 | 76.64% |
| CYP2C9 inhibition | + | 0.5907 | 59.07% |
| CYP2C19 inhibition | - | 0.5934 | 59.34% |
| CYP2D6 inhibition | - | 0.8605 | 86.05% |
| CYP1A2 inhibition | - | 0.6815 | 68.15% |
| CYP2C8 inhibition | + | 0.6972 | 69.72% |
| CYP inhibitory promiscuity | + | 0.6304 | 63.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9918 | 99.18% |
| Carcinogenicity (trinary) | Danger | 0.4404 | 44.04% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.7065 | 70.65% |
| Skin irritation | - | 0.5762 | 57.62% |
| Skin corrosion | - | 0.9207 | 92.07% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.7131 | 71.31% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4586 | 45.86% |
| Acute Oral Toxicity (c) | III | 0.5400 | 54.00% |
| Estrogen receptor binding | + | 0.7355 | 73.55% |
| Androgen receptor binding | + | 0.7030 | 70.30% |
| Thyroid receptor binding | - | 0.6716 | 67.16% |
| Glucocorticoid receptor binding | + | 0.6092 | 60.92% |
| Aromatase binding | - | 0.7032 | 70.32% |
| PPAR gamma | + | 0.6163 | 61.63% |
| Honey bee toxicity | - | 0.8551 | 85.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9807 | 98.07% |
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 | 99.13% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.05% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.63% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.68% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.34% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.58% | 93.40% |
| CHEMBL3194 | P02766 | Transthyretin | 90.38% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.37% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.15% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.73% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.36% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.74% | 96.12% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.62% | 95.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.71% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.37% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.48% | 99.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.01% | 91.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.53% | 82.38% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 81.47% | 90.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.87% | 91.07% |
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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| PubChem | 10524776 |
| LOTUS | LTS0196172 |
| wikiData | Q105249252 |