N99-596 A
| Internal ID | 53d9d4e1-f0ff-48bc-b833-639799c16fd0 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 7-hydroxy-3-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(29-9)30-16-6-10(2-5-14(16)23)13-8-28-15-7-11(22)3-4-12(15)18(13)25/h2-9,17,19-24,26-27H,1H3 |
| InChI Key | QBHNFPJUSZDRKX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H20O9 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.08 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| RefChem:927422 |
| CHEBI:200241 |
| 7-hydroxy-3-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]chromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8357 | 83.57% |
| Caco-2 | - | 0.7991 | 79.91% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7163 | 71.63% |
| OATP2B1 inhibitior | + | 0.5811 | 58.11% |
| OATP1B1 inhibitior | + | 0.9429 | 94.29% |
| OATP1B3 inhibitior | + | 0.9188 | 91.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5854 | 58.54% |
| P-glycoprotein inhibitior | - | 0.7494 | 74.94% |
| P-glycoprotein substrate | - | 0.7049 | 70.49% |
| CYP3A4 substrate | + | 0.6248 | 62.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8441 | 84.41% |
| CYP3A4 inhibition | - | 0.7109 | 71.09% |
| CYP2C9 inhibition | - | 0.8538 | 85.38% |
| CYP2C19 inhibition | - | 0.8339 | 83.39% |
| CYP2D6 inhibition | - | 0.9547 | 95.47% |
| CYP1A2 inhibition | - | 0.5306 | 53.06% |
| CYP2C8 inhibition | + | 0.6822 | 68.22% |
| CYP inhibitory promiscuity | - | 0.5648 | 56.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6170 | 61.70% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8806 | 88.06% |
| Skin irritation | - | 0.6220 | 62.20% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6790 | 67.90% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8874 | 88.74% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6321 | 63.21% |
| Acute Oral Toxicity (c) | III | 0.5184 | 51.84% |
| Estrogen receptor binding | + | 0.6470 | 64.70% |
| Androgen receptor binding | + | 0.7134 | 71.34% |
| Thyroid receptor binding | + | 0.6048 | 60.48% |
| Glucocorticoid receptor binding | + | 0.8172 | 81.72% |
| Aromatase binding | + | 0.5643 | 56.43% |
| PPAR gamma | + | 0.7315 | 73.15% |
| Honey bee toxicity | - | 0.7956 | 79.56% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5101 | 51.01% |
| Fish aquatic toxicity | + | 0.9457 | 94.57% |
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 | 98.95% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.98% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.75% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.00% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.94% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.25% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.14% | 86.33% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.89% | 98.35% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 91.42% | 80.78% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 90.21% | 95.78% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.11% | 91.49% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 88.35% | 95.53% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.15% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 86.20% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.12% | 91.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.08% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.34% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.52% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.44% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.04% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.44% | 94.73% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.43% | 91.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583965 |
| LOTUS | LTS0098734 |
| wikiData | Q75069872 |