2-(2-Methoxypropan-2-yl)furo[3,2-g]chromen-7-one
| Internal ID | 63503832-825f-45d7-a3ad-ff4a918e0654 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens |
| IUPAC Name | 2-(2-methoxypropan-2-yl)furo[3,2-g]chromen-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14O4/c1-15(2,17-3)13-7-10-6-9-4-5-14(16)19-11(9)8-12(10)18-13/h4-8H,1-3H3 |
| InChI Key | KNSMATDWDCDSKR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H14O4 |
| Molecular Weight | 258.27 g/mol |
| Exact Mass | 258.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 48.70 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-(2-Methoxypropan-2-yl)furo[3,2-g]chromen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-methoxypropan-2-ylfuro32-gchromen-7-one.jpg "2D Structure of 2-(2-Methoxypropan-2-yl)furo[3,2-g]chromen-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | + | 0.8626 | 86.26% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6836 | 68.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9123 | 91.23% |
| OATP1B3 inhibitior | + | 0.8141 | 81.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.5845 | 58.45% |
| P-glycoprotein substrate | - | 0.8681 | 86.81% |
| CYP3A4 substrate | - | 0.5664 | 56.64% |
| CYP2C9 substrate | - | 0.6794 | 67.94% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | + | 0.7382 | 73.82% |
| CYP2C9 inhibition | - | 0.8495 | 84.95% |
| CYP2C19 inhibition | + | 0.7115 | 71.15% |
| CYP2D6 inhibition | + | 0.6108 | 61.08% |
| CYP1A2 inhibition | + | 0.5274 | 52.74% |
| CYP2C8 inhibition | - | 0.8577 | 85.77% |
| CYP inhibitory promiscuity | + | 0.5218 | 52.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Warning | 0.4025 | 40.25% |
| Eye corrosion | - | 0.9691 | 96.91% |
| Eye irritation | - | 0.7769 | 77.69% |
| Skin irritation | - | 0.8004 | 80.04% |
| Skin corrosion | - | 0.9760 | 97.60% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7258 | 72.58% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5341 | 53.41% |
| skin sensitisation | - | 0.8038 | 80.38% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6078 | 60.78% |
| Acute Oral Toxicity (c) | III | 0.4484 | 44.84% |
| Estrogen receptor binding | + | 0.9264 | 92.64% |
| Androgen receptor binding | + | 0.7212 | 72.12% |
| Thyroid receptor binding | + | 0.7336 | 73.36% |
| Glucocorticoid receptor binding | + | 0.7643 | 76.43% |
| Aromatase binding | + | 0.8743 | 87.43% |
| PPAR gamma | + | 0.7659 | 76.59% |
| Honey bee toxicity | - | 0.8267 | 82.67% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9200 | 92.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.30% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.50% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.36% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.46% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.34% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.76% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.23% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.94% | 97.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.71% | 93.65% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.21% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44715759 |
| LOTUS | LTS0107056 |
| wikiData | Q105143543 |