Dorspoinsettifolin
| Internal ID | 4b4e1b5d-0de1-4147-94ac-37abfac8bdb8 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids |
| IUPAC Name | 2-(4-methoxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O4/c1-21(2)11-10-16-18(25-21)9-8-15-17(22)12-19(24-20(15)16)13-4-6-14(23-3)7-5-13/h4-11,19H,12H2,1-3H3 |
| InChI Key | WCVZOMYIGNKERA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H20O4 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEMBL4578305 |
| 4'-Methoxy-6'',6''-dimethyldihydropyrano[2'',3'':7,8]flavanone |
| CHEBI:180255 |
| BDBM50505205 |
| LMPK12140056 |
| 2-(4-methoxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-]chromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.8370 | 83.70% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8026 | 80.26% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.8992 | 89.92% |
| OATP1B3 inhibitior | + | 0.9831 | 98.31% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8263 | 82.63% |
| P-glycoprotein inhibitior | + | 0.7955 | 79.55% |
| P-glycoprotein substrate | - | 0.7692 | 76.92% |
| CYP3A4 substrate | + | 0.6399 | 63.99% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.7486 | 74.86% |
| CYP3A4 inhibition | + | 0.8293 | 82.93% |
| CYP2C9 inhibition | - | 0.6149 | 61.49% |
| CYP2C19 inhibition | + | 0.8626 | 86.26% |
| CYP2D6 inhibition | - | 0.7266 | 72.66% |
| CYP1A2 inhibition | + | 0.5076 | 50.76% |
| CYP2C8 inhibition | - | 0.7772 | 77.72% |
| CYP inhibitory promiscuity | + | 0.7564 | 75.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Danger | 0.4662 | 46.62% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.8096 | 80.96% |
| Skin irritation | - | 0.8235 | 82.35% |
| Skin corrosion | - | 0.9753 | 97.53% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6804 | 68.04% |
| Micronuclear | + | 0.5259 | 52.59% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8278 | 82.78% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6913 | 69.13% |
| Acute Oral Toxicity (c) | III | 0.5681 | 56.81% |
| Estrogen receptor binding | + | 0.9047 | 90.47% |
| Androgen receptor binding | + | 0.7085 | 70.85% |
| Thyroid receptor binding | + | 0.8093 | 80.93% |
| Glucocorticoid receptor binding | + | 0.8274 | 82.74% |
| Aromatase binding | - | 0.6068 | 60.68% |
| PPAR gamma | + | 0.7883 | 78.83% |
| Honey bee toxicity | - | 0.7894 | 78.94% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9297 | 92.97% |
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 | 97.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.11% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.81% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.96% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.82% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.37% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.77% | 93.31% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.70% | 90.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 91.23% | 95.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.70% | 91.49% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.04% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.66% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.59% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.10% | 94.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.09% | 92.51% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.70% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.67% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.37% | 94.45% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.79% | 82.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.77% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.29% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12109666 |
| LOTUS | LTS0241430 |
| wikiData | Q105302130 |