(4-Acetyloxy-8-hydroxy-6',7-dimethyl-5,6-dioxospiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl) acetate
| Internal ID | d673ef81-bb4e-47ed-be35-881cdea42419 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | (4-acetyloxy-8-hydroxy-6',7-dimethyl-5,6-dioxospiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl) acetate |
| SMILES (Canonical) | CC1CCC(C2(O1)C(C3=C(CO2)C(=C(C(=O)C3=O)C)O)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1CCC(C2(O1)C(C3=C(CO2)C(=C(C(=O)C3=O)C)O)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C19H22O9/c1-8-5-6-13(26-10(3)20)19(28-8)18(27-11(4)21)14-12(7-25-19)15(22)9(2)16(23)17(14)24/h8,13,18,22H,5-7H2,1-4H3 |
| InChI Key | GAPVYFSEIQMVDA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O9 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4-Acetyloxy-8-hydroxy-6',7-dimethyl-5,6-dioxospiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ef5d0f90-852b-11ee-bf06-5708690d7664.jpg "2D Structure of (4-Acetyloxy-8-hydroxy-6',7-dimethyl-5,6-dioxospiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9562 | 95.62% |
| Caco-2 | + | 0.6706 | 67.06% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8551 | 85.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8989 | 89.89% |
| OATP1B3 inhibitior | + | 0.8457 | 84.57% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5776 | 57.76% |
| BSEP inhibitior | - | 0.6593 | 65.93% |
| P-glycoprotein inhibitior | - | 0.4862 | 48.62% |
| P-glycoprotein substrate | - | 0.7484 | 74.84% |
| CYP3A4 substrate | + | 0.6260 | 62.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8913 | 89.13% |
| CYP3A4 inhibition | - | 0.8625 | 86.25% |
| CYP2C9 inhibition | - | 0.9022 | 90.22% |
| CYP2C19 inhibition | - | 0.9457 | 94.57% |
| CYP2D6 inhibition | - | 0.9487 | 94.87% |
| CYP1A2 inhibition | - | 0.7321 | 73.21% |
| CYP2C8 inhibition | - | 0.7137 | 71.37% |
| CYP inhibitory promiscuity | - | 0.9645 | 96.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6312 | 63.12% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8581 | 85.81% |
| Skin irritation | - | 0.5789 | 57.89% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6293 | 62.93% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5316 | 53.16% |
| skin sensitisation | - | 0.8708 | 87.08% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7475 | 74.75% |
| Acute Oral Toxicity (c) | III | 0.4882 | 48.82% |
| Estrogen receptor binding | + | 0.8870 | 88.70% |
| Androgen receptor binding | + | 0.6880 | 68.80% |
| Thyroid receptor binding | - | 0.5549 | 55.49% |
| Glucocorticoid receptor binding | + | 0.7807 | 78.07% |
| Aromatase binding | - | 0.5362 | 53.62% |
| PPAR gamma | + | 0.8401 | 84.01% |
| Honey bee toxicity | - | 0.7696 | 76.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9561 | 95.61% |
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 | 95.66% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.77% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.46% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.44% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.94% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.56% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.19% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.89% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.77% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.27% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.14% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.80% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.79% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.77% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.38% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.29% | 94.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.19% | 98.99% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.91% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.64% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816732 |
| LOTUS | LTS0088657 |
| wikiData | Q104166955 |