(7-acetyloxy-3'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-4-yl) 2-methylbut-2-enoate
| Internal ID | bfb7b175-a4bb-41e3-8a2f-92da0487534d |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | (7-acetyloxy-3'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-4-yl) 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2=CC(=O)C(C(=O)C2=COC13C(CCC(O3)C)O)(C)OC(=O)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C2=CC(=O)C(C(=O)C2=COC13C(CCC(O3)C)O)(C)OC(=O)C |
| InChI | InChI=1S/C22H26O9/c1-6-11(2)20(27)29-19-14-9-17(25)21(5,31-13(4)23)18(26)15(14)10-28-22(19)16(24)8-7-12(3)30-22/h6,9-10,12,16,19,24H,7-8H2,1-5H3 |
| InChI Key | VRLYZDQATXRJGD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O9 |
| Molecular Weight | 434.40 g/mol |
| Exact Mass | 434.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (7-acetyloxy-3'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-4-yl) 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f4321ff0-85de-11ee-9770-61342dc4bf17.jpg "2D Structure of (7-acetyloxy-3'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-4-yl) 2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | - | 0.6043 | 60.43% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7522 | 75.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7964 | 79.64% |
| OATP1B3 inhibitior | + | 0.8861 | 88.61% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7021 | 70.21% |
| BSEP inhibitior | + | 0.8064 | 80.64% |
| P-glycoprotein inhibitior | + | 0.6944 | 69.44% |
| P-glycoprotein substrate | - | 0.5157 | 51.57% |
| CYP3A4 substrate | + | 0.6794 | 67.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8874 | 88.74% |
| CYP3A4 inhibition | - | 0.7025 | 70.25% |
| CYP2C9 inhibition | - | 0.9392 | 93.92% |
| CYP2C19 inhibition | - | 0.9483 | 94.83% |
| CYP2D6 inhibition | - | 0.9264 | 92.64% |
| CYP1A2 inhibition | - | 0.8756 | 87.56% |
| CYP2C8 inhibition | + | 0.4901 | 49.01% |
| CYP inhibitory promiscuity | - | 0.9675 | 96.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5061 | 50.61% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9332 | 93.32% |
| Skin irritation | + | 0.5113 | 51.13% |
| Skin corrosion | - | 0.8788 | 87.88% |
| Ames mutagenesis | - | 0.5837 | 58.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5053 | 50.53% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.7903 | 79.03% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5888 | 58.88% |
| Acute Oral Toxicity (c) | III | 0.4413 | 44.13% |
| Estrogen receptor binding | + | 0.7513 | 75.13% |
| Androgen receptor binding | + | 0.6675 | 66.75% |
| Thyroid receptor binding | + | 0.5452 | 54.52% |
| Glucocorticoid receptor binding | + | 0.8612 | 86.12% |
| Aromatase binding | + | 0.6210 | 62.10% |
| PPAR gamma | + | 0.6722 | 67.22% |
| Honey bee toxicity | - | 0.7770 | 77.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8862 | 88.62% |
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 | 99.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.69% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.91% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.30% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.74% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.05% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.81% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.75% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.59% | 94.80% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.16% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.75% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.64% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.77% | 91.19% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.35% | 85.30% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.62% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.45% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.15% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.99% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.88% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85122513 |
| LOTUS | LTS0274309 |
| wikiData | Q105291849 |