[1-[4-(Acetyloxymethyl)-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropylidene)-5-oxofuran-3-yl]-3-methyl-4-oxopentyl] 4-acetyloxy-3-methylbut-2-enoate
| Internal ID | fe2087db-7347-41ef-933f-6631e4fca6e4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [1-[4-(acetyloxymethyl)-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropylidene)-5-oxofuran-3-yl]-3-methyl-4-oxopentyl] 4-acetyloxy-3-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O12/c1-13(11-34-16(4)27)8-21(29)36-19(9-14(2)15(3)26)22-18(12-35-17(5)28)23(30)37-20(22)10-25(6,32)24(31)33-7/h8,10,14,19,32H,9,11-12H2,1-7H3 |
| InChI Key | YHSOUNOGWMIWPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O12 |
| Molecular Weight | 524.50 g/mol |
| Exact Mass | 524.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [1-[4-(Acetyloxymethyl)-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropylidene)-5-oxofuran-3-yl]-3-methyl-4-oxopentyl] 4-acetyloxy-3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/5fc66100-8579-11ee-87bb-77e37214b246.jpg "2D Structure of [1-[4-(Acetyloxymethyl)-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropylidene)-5-oxofuran-3-yl]-3-methyl-4-oxopentyl] 4-acetyloxy-3-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9485 | 94.85% |
| Caco-2 | - | 0.6496 | 64.96% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7807 | 78.07% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8241 | 82.41% |
| OATP1B3 inhibitior | + | 0.9157 | 91.57% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9433 | 94.33% |
| P-glycoprotein inhibitior | + | 0.8562 | 85.62% |
| P-glycoprotein substrate | + | 0.5270 | 52.70% |
| CYP3A4 substrate | + | 0.6431 | 64.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9071 | 90.71% |
| CYP3A4 inhibition | - | 0.9694 | 96.94% |
| CYP2C9 inhibition | - | 0.8909 | 89.09% |
| CYP2C19 inhibition | - | 0.8899 | 88.99% |
| CYP2D6 inhibition | - | 0.9529 | 95.29% |
| CYP1A2 inhibition | - | 0.8276 | 82.76% |
| CYP2C8 inhibition | + | 0.5109 | 51.09% |
| CYP inhibitory promiscuity | - | 0.9487 | 94.87% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.5792 | 57.92% |
| Eye corrosion | - | 0.9697 | 96.97% |
| Eye irritation | - | 0.8926 | 89.26% |
| Skin irritation | - | 0.7120 | 71.20% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4269 | 42.69% |
| Micronuclear | - | 0.6926 | 69.26% |
| Hepatotoxicity | - | 0.5093 | 50.93% |
| skin sensitisation | - | 0.7818 | 78.18% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7449 | 74.49% |
| Acute Oral Toxicity (c) | III | 0.5611 | 56.11% |
| Estrogen receptor binding | + | 0.6854 | 68.54% |
| Androgen receptor binding | + | 0.7650 | 76.50% |
| Thyroid receptor binding | + | 0.5521 | 55.21% |
| Glucocorticoid receptor binding | + | 0.7988 | 79.88% |
| Aromatase binding | + | 0.6435 | 64.35% |
| PPAR gamma | + | 0.6488 | 64.88% |
| Honey bee toxicity | - | 0.7313 | 73.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8737 | 87.37% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.45% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.40% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.43% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.75% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.16% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 92.21% | 90.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.94% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.51% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.28% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.05% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.18% | 89.34% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.77% | 89.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.11% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.04% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.58% | 82.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.27% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162998586 |
| LOTUS | LTS0040674 |
| wikiData | Q105348592 |