[(2S,4R,11R,12E)-7-acetyl-16-(acetyloxymethyl)-11-hydroxy-4,11-dimethyl-6,15-dioxo-5,14-dioxatricyclo[11.3.0.04,8]hexadeca-1(16),7,12-trien-2-yl] 2-methylprop-2-enoate
| Internal ID | bb90350d-799e-43d2-993d-9135eacfda4b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(2S,4R,11R,12E)-7-acetyl-16-(acetyloxymethyl)-11-hydroxy-4,11-dimethyl-6,15-dioxo-5,14-dioxatricyclo[11.3.0.04,8]hexadeca-1(16),7,12-trien-2-yl] 2-methylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O10/c1-12(2)21(28)33-18-10-25(6)16(19(13(3)26)23(30)35-25)7-8-24(5,31)9-17-20(18)15(22(29)34-17)11-32-14(4)27/h9,18,31H,1,7-8,10-11H2,2-6H3/b17-9+/t18-,24+,25+/m0/s1 |
| InChI Key | WZDYRKSFWHDMLS-LJXURKKWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O10 |
| Molecular Weight | 488.50 g/mol |
| Exact Mass | 488.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(2S,4R,11R,12E)-7-acetyl-16-(acetyloxymethyl)-11-hydroxy-4,11-dimethyl-6,15-dioxo-5,14-dioxatricyclo[11.3.0.04,8]hexadeca-1(16),7,12-trien-2-yl] 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/92502c70-8634-11ee-98b6-c3a47f8ffd35.jpg "2D Structure of [(2S,4R,11R,12E)-7-acetyl-16-(acetyloxymethyl)-11-hydroxy-4,11-dimethyl-6,15-dioxo-5,14-dioxatricyclo[11.3.0.04,8]hexadeca-1(16),7,12-trien-2-yl] 2-methylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.5886 | 58.86% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7906 | 79.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8418 | 84.18% |
| OATP1B3 inhibitior | + | 0.9097 | 90.97% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6386 | 63.86% |
| BSEP inhibitior | + | 0.9205 | 92.05% |
| P-glycoprotein inhibitior | + | 0.7135 | 71.35% |
| P-glycoprotein substrate | - | 0.5826 | 58.26% |
| CYP3A4 substrate | + | 0.6913 | 69.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8988 | 89.88% |
| CYP3A4 inhibition | - | 0.5205 | 52.05% |
| CYP2C9 inhibition | - | 0.6856 | 68.56% |
| CYP2C19 inhibition | - | 0.9148 | 91.48% |
| CYP2D6 inhibition | - | 0.9569 | 95.69% |
| CYP1A2 inhibition | - | 0.7218 | 72.18% |
| CYP2C8 inhibition | + | 0.6518 | 65.18% |
| CYP inhibitory promiscuity | - | 0.9623 | 96.23% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5301 | 53.01% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.8228 | 82.28% |
| Skin irritation | + | 0.5540 | 55.40% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6187 | 61.87% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8765 | 87.65% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.8281 | 82.81% |
| Acute Oral Toxicity (c) | III | 0.4600 | 46.00% |
| Estrogen receptor binding | + | 0.6753 | 67.53% |
| Androgen receptor binding | + | 0.7254 | 72.54% |
| Thyroid receptor binding | + | 0.6801 | 68.01% |
| Glucocorticoid receptor binding | + | 0.7943 | 79.43% |
| Aromatase binding | + | 0.6480 | 64.80% |
| PPAR gamma | + | 0.7167 | 71.67% |
| Honey bee toxicity | - | 0.7197 | 71.97% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 | 97.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.91% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.83% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.65% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.24% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.13% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.82% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.99% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.46% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.20% | 94.62% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.69% | 96.39% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.71% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.62% | 97.09% |
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 | 101621011 |
| LOTUS | LTS0243092 |
| wikiData | Q105323044 |