2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl acetate
| Internal ID | e9b55032-fd0f-4417-a850-68315072f38b |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens |
| IUPAC Name | 2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl acetate |
| SMILES (Canonical) | CC(=O)OC(C)(C)C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O |
| SMILES (Isomeric) | CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O |
| InChI | InChI=1S/C16H16O6/c1-8(17)22-16(2,3)11-7-10-6-9-4-5-12(18)21-14(9)13(19)15(10)20-11/h4-6,11,19H,7H2,1-3H3/t11-/m0/s1 |
| InChI Key | JKUBJCFTYIHGOF-NSHDSACASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2-2s-9-hydroxy-7-oxo-23-dihydrofuro32-gchromen-2-ylpropan-2-yl-acetate.jpg "2D Structure of 2-[(2S)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9669 | 96.69% |
| Caco-2 | - | 0.5548 | 55.48% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7601 | 76.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9292 | 92.92% |
| OATP1B3 inhibitior | + | 0.9054 | 90.54% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7210 | 72.10% |
| P-glycoprotein inhibitior | - | 0.6282 | 62.82% |
| P-glycoprotein substrate | - | 0.8525 | 85.25% |
| CYP3A4 substrate | + | 0.5146 | 51.46% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8320 | 83.20% |
| CYP3A4 inhibition | - | 0.9173 | 91.73% |
| CYP2C9 inhibition | - | 0.7494 | 74.94% |
| CYP2C19 inhibition | - | 0.7607 | 76.07% |
| CYP2D6 inhibition | - | 0.8284 | 82.84% |
| CYP1A2 inhibition | - | 0.7399 | 73.99% |
| CYP2C8 inhibition | - | 0.7766 | 77.66% |
| CYP inhibitory promiscuity | - | 0.8312 | 83.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4252 | 42.52% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.7118 | 71.18% |
| Skin irritation | - | 0.7806 | 78.06% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6654 | 66.54% |
| Micronuclear | - | 0.5141 | 51.41% |
| Hepatotoxicity | - | 0.5233 | 52.33% |
| skin sensitisation | - | 0.8269 | 82.69% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8493 | 84.93% |
| Acute Oral Toxicity (c) | III | 0.4679 | 46.79% |
| Estrogen receptor binding | + | 0.9427 | 94.27% |
| Androgen receptor binding | + | 0.7230 | 72.30% |
| Thyroid receptor binding | - | 0.5377 | 53.77% |
| Glucocorticoid receptor binding | + | 0.5856 | 58.56% |
| Aromatase binding | + | 0.5469 | 54.69% |
| PPAR gamma | + | 0.6297 | 62.97% |
| Honey bee toxicity | - | 0.9155 | 91.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5049 | 50.49% |
| Fish aquatic toxicity | + | 0.9675 | 96.75% |
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 | 97.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.40% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.26% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.62% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.42% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.72% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.97% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.68% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.07% | 96.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.44% | 95.62% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.01% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.08% | 95.89% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.65% | 96.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.45% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.95% | 97.25% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.70% | 99.15% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.53% | 97.21% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.18% | 93.65% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.13% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163061054 |
| LOTUS | LTS0141522 |
| wikiData | Q105130528 |