(7-acetyloxy-3'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-4-yl) 4-methylhexa-2,4-dienoate
| Internal ID | 48e7807a-c90e-4546-8828-8d0def005b10 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | (7-acetyloxy-3'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-4-yl) 4-methylhexa-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H28O9/c1-6-13(2)7-10-20(28)31-22-16-11-19(27)23(5,33-15(4)25)21(29)17(16)12-30-24(22)18(26)9-8-14(3)32-24/h6-7,10-12,14,18,22,26H,8-9H2,1-5H3 |
| InChI Key | DQOVTSBYMKANKD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O9 |
| Molecular Weight | 460.50 g/mol |
| Exact Mass | 460.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 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) 4-methylhexa-2,4-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/0b10a390-7ffa-11ee-883e-63bcaf95f3ac.jpg "2D Structure of (7-acetyloxy-3'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-4-yl) 4-methylhexa-2,4-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | - | 0.6667 | 66.67% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7522 | 75.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8053 | 80.53% |
| OATP1B3 inhibitior | + | 0.8861 | 88.61% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7021 | 70.21% |
| BSEP inhibitior | + | 0.9352 | 93.52% |
| P-glycoprotein inhibitior | + | 0.8637 | 86.37% |
| P-glycoprotein substrate | + | 0.5193 | 51.93% |
| CYP3A4 substrate | + | 0.7021 | 70.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8905 | 89.05% |
| 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 | + | 0.5460 | 54.60% |
| 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 | - | 0.9049 | 90.49% |
| Skin irritation | + | 0.5113 | 51.13% |
| Skin corrosion | - | 0.8788 | 87.88% |
| Ames mutagenesis | - | 0.6037 | 60.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5643 | 56.43% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5196 | 51.96% |
| skin sensitisation | - | 0.7903 | 79.03% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6004 | 60.04% |
| Acute Oral Toxicity (c) | III | 0.4413 | 44.13% |
| Estrogen receptor binding | + | 0.6951 | 69.51% |
| Androgen receptor binding | + | 0.7057 | 70.57% |
| Thyroid receptor binding | + | 0.5721 | 57.21% |
| Glucocorticoid receptor binding | + | 0.8533 | 85.33% |
| Aromatase binding | + | 0.5440 | 54.40% |
| PPAR gamma | + | 0.6750 | 67.50% |
| Honey bee toxicity | - | 0.7866 | 78.66% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 | 99.23% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.20% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.13% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.00% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.65% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.72% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.71% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.83% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.10% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.08% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.48% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.04% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.13% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.67% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.05% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.32% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.51% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.38% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.06% | 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 | 72763240 |
| LOTUS | LTS0245425 |
| wikiData | Q103818645 |