2-(7-hydroxy-4-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione
| Internal ID | 211746b6-b301-42dd-9027-39f7e5d9e3e5 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavanquinones |
| IUPAC Name | 2-(7-hydroxy-4-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16O6/c1-21-16-7-13(19)11(6-14(16)20)12-8-23-15-5-9(18)3-4-10(15)17(12)22-2/h3-7,12,17-18H,8H2,1-2H3 |
| InChI Key | TUBLDJSCSBSNBP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16O6 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | + | 0.5970 | 59.70% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7968 | 79.68% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8838 | 88.38% |
| OATP1B3 inhibitior | + | 0.9693 | 96.93% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5062 | 50.62% |
| P-glycoprotein inhibitior | - | 0.7480 | 74.80% |
| P-glycoprotein substrate | - | 0.5829 | 58.29% |
| CYP3A4 substrate | + | 0.5677 | 56.77% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8302 | 83.02% |
| CYP3A4 inhibition | + | 0.5263 | 52.63% |
| CYP2C9 inhibition | + | 0.8434 | 84.34% |
| CYP2C19 inhibition | + | 0.8694 | 86.94% |
| CYP2D6 inhibition | - | 0.8834 | 88.34% |
| CYP1A2 inhibition | + | 0.7610 | 76.10% |
| CYP2C8 inhibition | + | 0.5880 | 58.80% |
| CYP inhibitory promiscuity | + | 0.8393 | 83.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9518 | 95.18% |
| Carcinogenicity (trinary) | Non-required | 0.6883 | 68.83% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.9136 | 91.36% |
| Skin irritation | - | 0.7270 | 72.70% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5093 | 50.93% |
| Micronuclear | + | 0.7259 | 72.59% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7525 | 75.25% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6366 | 63.66% |
| Acute Oral Toxicity (c) | III | 0.4687 | 46.87% |
| Estrogen receptor binding | + | 0.8445 | 84.45% |
| Androgen receptor binding | + | 0.6246 | 62.46% |
| Thyroid receptor binding | - | 0.5853 | 58.53% |
| Glucocorticoid receptor binding | + | 0.6145 | 61.45% |
| Aromatase binding | - | 0.5784 | 57.84% |
| PPAR gamma | - | 0.5420 | 54.20% |
| Honey bee toxicity | - | 0.8149 | 81.49% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9456 | 94.56% |
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 | 98.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.29% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.48% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.99% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.46% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.23% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.78% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.99% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.64% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.38% | 98.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.22% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.83% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.36% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.63% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.45% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.54% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.09% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.10% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.73% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.54% | 89.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.13% | 99.23% |
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 | 15981475 |
| LOTUS | LTS0175136 |
| wikiData | Q105264663 |