[7-Acetyloxy-11-[1,2-diacetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate
| Internal ID | 9879724c-bede-402a-a05f-d01d94f53546 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [7-acetyloxy-11-[1,2-diacetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(CCC(C3C(O3)CC2=C)(C)OC(=O)C)C(=CO1)C(C(C4C(O4)(C)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1C2C(CCC(C3C(O3)CC2=C)(C)OC(=O)C)C(=CO1)C(C(C4C(O4)(C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C28H38O11/c1-13-11-20-24(37-20)28(8,38-17(5)32)10-9-18-19(12-33-26(21(13)18)36-16(4)31)22(34-14(2)29)23(35-15(3)30)25-27(6,7)39-25/h12,18,20-26H,1,9-11H2,2-8H3 |
| InChI Key | HHNPYNLMCHZVST-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O11 |
| Molecular Weight | 550.60 g/mol |
| Exact Mass | 550.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [7-Acetyloxy-11-[1,2-diacetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-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/c9ff0950-85e5-11ee-bfd0-5fe831c21533.jpg "2D Structure of [7-Acetyloxy-11-[1,2-diacetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-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 | + | 0.9667 | 96.67% |
| Caco-2 | - | 0.7671 | 76.71% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7043 | 70.43% |
| OATP2B1 inhibitior | - | 0.7193 | 71.93% |
| OATP1B1 inhibitior | + | 0.8166 | 81.66% |
| OATP1B3 inhibitior | + | 0.9072 | 90.72% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9600 | 96.00% |
| P-glycoprotein inhibitior | + | 0.8182 | 81.82% |
| P-glycoprotein substrate | + | 0.5185 | 51.85% |
| CYP3A4 substrate | + | 0.6979 | 69.79% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | - | 0.6412 | 64.12% |
| CYP2C9 inhibition | - | 0.8616 | 86.16% |
| CYP2C19 inhibition | - | 0.8047 | 80.47% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.5811 | 58.11% |
| CYP2C8 inhibition | + | 0.6995 | 69.95% |
| CYP inhibitory promiscuity | - | 0.9474 | 94.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6346 | 63.46% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.8751 | 87.51% |
| Skin irritation | - | 0.5527 | 55.27% |
| Skin corrosion | - | 0.8804 | 88.04% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5484 | 54.84% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5639 | 56.39% |
| skin sensitisation | - | 0.6277 | 62.77% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7662 | 76.62% |
| Acute Oral Toxicity (c) | III | 0.6484 | 64.84% |
| Estrogen receptor binding | + | 0.7903 | 79.03% |
| Androgen receptor binding | + | 0.6665 | 66.65% |
| Thyroid receptor binding | + | 0.5351 | 53.51% |
| Glucocorticoid receptor binding | + | 0.7669 | 76.69% |
| Aromatase binding | + | 0.5940 | 59.40% |
| PPAR gamma | + | 0.7192 | 71.92% |
| Honey bee toxicity | - | 0.7016 | 70.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5350 | 53.50% |
| Fish aquatic toxicity | + | 0.9755 | 97.55% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.42% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.12% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.16% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.20% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.16% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.26% | 94.80% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.17% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.11% | 86.33% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.48% | 94.97% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.24% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.92% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.89% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.62% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.87% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.22% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.76% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73826619 |
| LOTUS | LTS0147807 |
| wikiData | Q105028401 |