[(2S,3R)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 2-methylpropanoate
| Internal ID | 880c9f97-ed68-45ae-925f-c30a26f97f62 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens |
| IUPAC Name | [(2S,3R)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1C(OC2=C1C=C3C=CC(=O)OC3=C2)C(C)(C)OC(=O)C |
| SMILES (Isomeric) | CC(C)C(=O)O[C@H]1[C@H](OC2=C1C=C3C=CC(=O)OC3=C2)C(C)(C)OC(=O)C |
| InChI | InChI=1S/C20H22O7/c1-10(2)19(23)26-17-13-8-12-6-7-16(22)24-14(12)9-15(13)25-18(17)20(4,5)27-11(3)21/h6-10,17-18H,1-5H3/t17-,18+/m1/s1 |
| InChI Key | IAFDNCWNSBMBIV-MSOLQXFVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O7 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(2S,3R)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2s3r-2-2-acetyloxypropan-2-yl-7-oxo-23-dihydrofuro32-gchromen-3-yl-2-methylpropanoate.jpg "2D Structure of [(2S,3R)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9804 | 98.04% |
| Caco-2 | + | 0.6987 | 69.87% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7013 | 70.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9587 | 95.87% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7463 | 74.63% |
| P-glycoprotein inhibitior | + | 0.7851 | 78.51% |
| P-glycoprotein substrate | - | 0.6714 | 67.14% |
| CYP3A4 substrate | + | 0.5762 | 57.62% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | - | 0.5084 | 50.84% |
| CYP2C9 inhibition | - | 0.7001 | 70.01% |
| CYP2C19 inhibition | + | 0.5362 | 53.62% |
| CYP2D6 inhibition | - | 0.9022 | 90.22% |
| CYP1A2 inhibition | + | 0.5894 | 58.94% |
| CYP2C8 inhibition | - | 0.6590 | 65.90% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.3673 | 36.73% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.8588 | 85.88% |
| Skin irritation | - | 0.7987 | 79.87% |
| Skin corrosion | - | 0.9494 | 94.94% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6978 | 69.78% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.7664 | 76.64% |
| skin sensitisation | - | 0.7984 | 79.84% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7836 | 78.36% |
| Acute Oral Toxicity (c) | III | 0.6053 | 60.53% |
| Estrogen receptor binding | + | 0.8565 | 85.65% |
| Androgen receptor binding | + | 0.6823 | 68.23% |
| Thyroid receptor binding | + | 0.5339 | 53.39% |
| Glucocorticoid receptor binding | + | 0.8050 | 80.50% |
| Aromatase binding | + | 0.5497 | 54.97% |
| PPAR gamma | - | 0.5350 | 53.50% |
| Honey bee toxicity | - | 0.7493 | 74.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 | 96.78% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.09% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.60% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.06% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.59% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.66% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.05% | 94.45% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.03% | 95.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.28% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.90% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.80% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.46% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.95% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.29% | 91.19% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.19% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21577233 |
| LOTUS | LTS0054809 |
| wikiData | Q105036067 |