8,8-Dimethyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydropyrano[2,3-f]chromen-4-one
| Internal ID | 30f8a4b3-4bb9-4bac-ab45-768adbc4dcb4 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 8-prenylated isoflavanones |
| IUPAC Name | 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydropyrano[2,3-f]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-11,16H,12H2,1-5H3 |
| InChI Key | FHQIUPHJETXRLG-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H24O6 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| SCHEMBL14139263 |
| BDBM50241685 |
![2D Structure of 8,8-Dimethyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydropyrano[2,3-f]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/88-dimethyl-3-245-trimethoxyphenyl-23-dihydropyrano23-fchromen-4-one.jpg "2D Structure of 8,8-Dimethyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydropyrano[2,3-f]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.8591 | 85.91% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7887 | 78.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8882 | 88.82% |
| OATP1B3 inhibitior | + | 0.9759 | 97.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9497 | 94.97% |
| P-glycoprotein inhibitior | + | 0.9160 | 91.60% |
| P-glycoprotein substrate | + | 0.5106 | 51.06% |
| CYP3A4 substrate | + | 0.6537 | 65.37% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.7997 | 79.97% |
| CYP3A4 inhibition | + | 0.8905 | 89.05% |
| CYP2C9 inhibition | - | 0.6488 | 64.88% |
| CYP2C19 inhibition | + | 0.9352 | 93.52% |
| CYP2D6 inhibition | - | 0.6578 | 65.78% |
| CYP1A2 inhibition | + | 0.7535 | 75.35% |
| CYP2C8 inhibition | - | 0.5969 | 59.69% |
| CYP inhibitory promiscuity | + | 0.8126 | 81.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5218 | 52.18% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.6862 | 68.62% |
| Skin irritation | - | 0.8195 | 81.95% |
| Skin corrosion | - | 0.9696 | 96.96% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6626 | 66.26% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7973 | 79.73% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5157 | 51.57% |
| Acute Oral Toxicity (c) | III | 0.4807 | 48.07% |
| Estrogen receptor binding | + | 0.9447 | 94.47% |
| Androgen receptor binding | + | 0.7296 | 72.96% |
| Thyroid receptor binding | + | 0.8145 | 81.45% |
| Glucocorticoid receptor binding | + | 0.8149 | 81.49% |
| Aromatase binding | - | 0.6090 | 60.90% |
| PPAR gamma | + | 0.7502 | 75.02% |
| Honey bee toxicity | - | 0.6683 | 66.83% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9677 | 96.77% |
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 | 98.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.82% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.27% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.78% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.36% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.80% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.78% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.94% | 95.56% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 88.60% | 82.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.39% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.02% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.09% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.99% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.88% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.36% | 90.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.18% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.95% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.77% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.90% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.90% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.41% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.70% | 100.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.88% | 95.53% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.59% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44559034 |
| LOTUS | LTS0167219 |
| wikiData | Q104995406 |