(3E,4R)-3-[(E)-4-methoxy-4-methylpent-2-enylidene]-4,6-dimethyl-4H-pyrano[2,3-b]chromen-5-one
| Internal ID | b2ffa375-194c-465e-8ebc-255979ef2b4c |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | (3E,4R)-3-[(E)-4-methoxy-4-methylpent-2-enylidene]-4,6-dimethyl-4H-pyrano[2,3-b]chromen-5-one |
| SMILES (Canonical) | CC1C(=CC=CC(C)(C)OC)COC2=C1C(=O)C3=C(C=CC=C3O2)C |
| SMILES (Isomeric) | C[C@@H]1/C(=C\C=C\C(C)(C)OC)/COC2=C1C(=O)C3=C(C=CC=C3O2)C |
| InChI | InChI=1S/C21H24O4/c1-13-8-6-10-16-17(13)19(22)18-14(2)15(12-24-20(18)25-16)9-7-11-21(3,4)23-5/h6-11,14H,12H2,1-5H3/b11-7+,15-9-/t14-/m1/s1 |
| InChI Key | VQUHBOKDZNFRFJ-SCVCSTFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O4 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3E,4R)-3-[(E)-4-methoxy-4-methylpent-2-enylidene]-4,6-dimethyl-4H-pyrano[2,3-b]chromen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3e4r-3-e-4-methoxy-4-methylpent-2-enylidene-46-dimethyl-4h-pyrano23-bchromen-5-one.jpg "2D Structure of (3E,4R)-3-[(E)-4-methoxy-4-methylpent-2-enylidene]-4,6-dimethyl-4H-pyrano[2,3-b]chromen-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.8600 | 86.00% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7273 | 72.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9250 | 92.50% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9760 | 97.60% |
| P-glycoprotein inhibitior | + | 0.7976 | 79.76% |
| P-glycoprotein substrate | - | 0.6363 | 63.63% |
| CYP3A4 substrate | + | 0.6194 | 61.94% |
| CYP2C9 substrate | - | 0.8093 | 80.93% |
| CYP2D6 substrate | - | 0.8335 | 83.35% |
| CYP3A4 inhibition | + | 0.5705 | 57.05% |
| CYP2C9 inhibition | - | 0.5980 | 59.80% |
| CYP2C19 inhibition | + | 0.9330 | 93.30% |
| CYP2D6 inhibition | - | 0.6889 | 68.89% |
| CYP1A2 inhibition | + | 0.9302 | 93.02% |
| CYP2C8 inhibition | + | 0.4760 | 47.60% |
| CYP inhibitory promiscuity | + | 0.7610 | 76.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.6493 | 64.93% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9152 | 91.52% |
| Skin irritation | - | 0.7705 | 77.05% |
| Skin corrosion | - | 0.9710 | 97.10% |
| Ames mutagenesis | + | 0.6563 | 65.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6803 | 68.03% |
| Micronuclear | - | 0.5326 | 53.26% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7138 | 71.38% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7206 | 72.06% |
| Acute Oral Toxicity (c) | III | 0.6726 | 67.26% |
| Estrogen receptor binding | + | 0.8906 | 89.06% |
| Androgen receptor binding | + | 0.6729 | 67.29% |
| Thyroid receptor binding | + | 0.7247 | 72.47% |
| Glucocorticoid receptor binding | + | 0.6986 | 69.86% |
| Aromatase binding | + | 0.5400 | 54.00% |
| PPAR gamma | + | 0.7940 | 79.40% |
| Honey bee toxicity | - | 0.8249 | 82.49% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.76% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.81% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.81% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.65% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.49% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.31% | 91.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.27% | 93.65% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.63% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.36% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.34% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.92% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.53% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.58% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.74% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.97% | 95.89% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 80.87% | 81.29% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.01% | 100.00% |
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 | 163189486 |
| LOTUS | LTS0020133 |
| wikiData | Q105291506 |