Hemerocallone
| Internal ID | 200608a7-e839-4498-b773-6e427d0593af |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 3-O-methylated isoflavonoids > 3-O-methylisoflavones |
| IUPAC Name | 7-(2,5-dimethoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H16O7/c1-21-10-4-5-13(22-2)11(6-10)12-8-24-14-7-15-18(26-9-25-15)19(23-3)16(14)17(12)20/h4-8H,9H2,1-3H3 |
| InChI Key | PNFTWBIQHXIJCX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H16O7 |
| Molecular Weight | 356.30 g/mol |
| Exact Mass | 356.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 72.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| RefChem:145534 |
| 82869-19-0 |
| 5,2',5'-Trimethoxy-6,7-methylenedioxyisoflavone |
| SCHEMBL31475104 |
| LMPK12050364 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | + | 0.8845 | 88.45% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7421 | 74.21% |
| OATP2B1 inhibitior | - | 0.8745 | 87.45% |
| OATP1B1 inhibitior | + | 0.9593 | 95.93% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.5894 | 58.94% |
| P-glycoprotein inhibitior | + | 0.9316 | 93.16% |
| P-glycoprotein substrate | - | 0.8767 | 87.67% |
| CYP3A4 substrate | + | 0.5822 | 58.22% |
| CYP2C9 substrate | - | 0.8423 | 84.23% |
| CYP2D6 substrate | - | 0.8020 | 80.20% |
| CYP3A4 inhibition | + | 0.8849 | 88.49% |
| CYP2C9 inhibition | + | 0.7931 | 79.31% |
| CYP2C19 inhibition | + | 0.9225 | 92.25% |
| CYP2D6 inhibition | - | 0.5748 | 57.48% |
| CYP1A2 inhibition | - | 0.5119 | 51.19% |
| CYP2C8 inhibition | - | 0.6239 | 62.39% |
| CYP inhibitory promiscuity | + | 0.9278 | 92.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4663 | 46.63% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.7974 | 79.74% |
| Skin corrosion | - | 0.9724 | 97.24% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4008 | 40.08% |
| Micronuclear | + | 0.7774 | 77.74% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7975 | 79.75% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5449 | 54.49% |
| Acute Oral Toxicity (c) | III | 0.5427 | 54.27% |
| Estrogen receptor binding | + | 0.9178 | 91.78% |
| Androgen receptor binding | + | 0.7297 | 72.97% |
| Thyroid receptor binding | + | 0.7063 | 70.63% |
| Glucocorticoid receptor binding | + | 0.8966 | 89.66% |
| Aromatase binding | + | 0.7311 | 73.11% |
| PPAR gamma | + | 0.7491 | 74.91% |
| Honey bee toxicity | - | 0.8143 | 81.43% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9481 | 94.81% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.29% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.33% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.09% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.36% | 94.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.65% | 92.98% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.39% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.03% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.59% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.23% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.36% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.31% | 96.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.29% | 96.09% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 85.02% | 82.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.89% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.76% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.09% | 97.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.37% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.32% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.68% | 93.31% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.47% | 95.53% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.21% | 80.96% |
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