[11-[1,2-Diacetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-hydroxy-7-methyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate
| Internal ID | e15639ac-7d84-48fa-b342-9914195b6d6c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [11-[1,2-diacetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-hydroxy-7-methyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O10/c1-12-10-18-22(35-18)26(7,30)9-8-16-17(11-31-24(19(12)16)34-15(4)29)20(32-13(2)27)21(33-14(3)28)23-25(5,6)36-23/h11,16,18-24,30H,1,8-10H2,2-7H3 |
| InChI Key | HEXQSSUHVMRQLQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O10 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [11-[1,2-Diacetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-hydroxy-7-methyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6cd4c710-85ee-11ee-9504-7b00086dc7c7.jpg "2D Structure of [11-[1,2-Diacetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-hydroxy-7-methyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9552 | 95.52% |
| Caco-2 | - | 0.7364 | 73.64% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7229 | 72.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8314 | 83.14% |
| OATP1B3 inhibitior | + | 0.8664 | 86.64% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6321 | 63.21% |
| BSEP inhibitior | + | 0.8652 | 86.52% |
| P-glycoprotein inhibitior | + | 0.7150 | 71.50% |
| P-glycoprotein substrate | - | 0.5060 | 50.60% |
| CYP3A4 substrate | + | 0.6981 | 69.81% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | - | 0.5136 | 51.36% |
| CYP2C9 inhibition | - | 0.7771 | 77.71% |
| CYP2C19 inhibition | - | 0.7902 | 79.02% |
| CYP2D6 inhibition | - | 0.9341 | 93.41% |
| CYP1A2 inhibition | - | 0.7345 | 73.45% |
| CYP2C8 inhibition | + | 0.6570 | 65.70% |
| CYP inhibitory promiscuity | - | 0.9736 | 97.36% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6424 | 64.24% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.8884 | 88.84% |
| Skin irritation | - | 0.5324 | 53.24% |
| Skin corrosion | - | 0.8948 | 89.48% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7151 | 71.51% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5461 | 54.61% |
| skin sensitisation | - | 0.7326 | 73.26% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7432 | 74.32% |
| Acute Oral Toxicity (c) | III | 0.6241 | 62.41% |
| Estrogen receptor binding | + | 0.7531 | 75.31% |
| Androgen receptor binding | + | 0.6293 | 62.93% |
| Thyroid receptor binding | + | 0.5400 | 54.00% |
| Glucocorticoid receptor binding | + | 0.7328 | 73.28% |
| Aromatase binding | + | 0.6033 | 60.33% |
| PPAR gamma | + | 0.6877 | 68.77% |
| Honey bee toxicity | - | 0.7582 | 75.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 0.9604 | 96.04% |
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 | 96.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.23% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.98% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.75% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.36% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.22% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.52% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.01% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.09% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.94% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.11% | 97.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.60% | 94.08% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.17% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.17% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.69% | 97.50% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.39% | 94.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.27% | 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 | 73826618 |
| LOTUS | LTS0182811 |
| wikiData | Q105027120 |