(13-Acetyloxy-5-methoxy-4,7,12-trimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl) acetate
| Internal ID | cbe23916-aff6-4e90-ba96-e77221850f5c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (13-acetyloxy-5-methoxy-4,7,12-trimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl) acetate |
| SMILES (Canonical) | CC1=CC(=C(C2=C1C(=O)OC3=C(C(=C4C(=C3O2)C(OC4=O)OC(=O)C)OC(=O)C)C)C)OC |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C(=O)OC3=C(C(=C4C(=C3O2)C(OC4=O)OC(=O)C)OC(=O)C)C)C)OC |
| InChI | InChI=1S/C23H20O10/c1-8-7-13(28-6)9(2)17-14(8)21(26)32-19-10(3)18(29-11(4)24)15-16(20(19)31-17)23(30-12(5)25)33-22(15)27/h7,23H,1-6H3 |
| InChI Key | LRDSRPNZXUTRCA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H20O10 |
| Molecular Weight | 456.40 g/mol |
| Exact Mass | 456.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (13-Acetyloxy-5-methoxy-4,7,12-trimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c6ced260-85e7-11ee-ba62-3f07abf976b5.jpg "2D Structure of (13-Acetyloxy-5-methoxy-4,7,12-trimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.6000 | 60.00% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6164 | 61.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8347 | 83.47% |
| OATP1B3 inhibitior | + | 0.8940 | 89.40% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4585 | 45.85% |
| P-glycoprotein inhibitior | + | 0.7434 | 74.34% |
| P-glycoprotein substrate | - | 0.7743 | 77.43% |
| CYP3A4 substrate | + | 0.5872 | 58.72% |
| CYP2C9 substrate | - | 0.7723 | 77.23% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | + | 0.5191 | 51.91% |
| CYP2C9 inhibition | - | 0.8381 | 83.81% |
| CYP2C19 inhibition | - | 0.5109 | 51.09% |
| CYP2D6 inhibition | - | 0.9001 | 90.01% |
| CYP1A2 inhibition | + | 0.6353 | 63.53% |
| CYP2C8 inhibition | + | 0.5405 | 54.05% |
| CYP inhibitory promiscuity | + | 0.5745 | 57.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Danger | 0.3757 | 37.57% |
| Eye corrosion | - | 0.9780 | 97.80% |
| Eye irritation | - | 0.5135 | 51.35% |
| Skin irritation | - | 0.8093 | 80.93% |
| Skin corrosion | - | 0.9732 | 97.32% |
| Ames mutagenesis | + | 0.6636 | 66.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5659 | 56.59% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8019 | 80.19% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4539 | 45.39% |
| Acute Oral Toxicity (c) | II | 0.5622 | 56.22% |
| Estrogen receptor binding | + | 0.8356 | 83.56% |
| Androgen receptor binding | + | 0.6633 | 66.33% |
| Thyroid receptor binding | - | 0.5112 | 51.12% |
| Glucocorticoid receptor binding | + | 0.7277 | 72.77% |
| Aromatase binding | - | 0.5147 | 51.47% |
| PPAR gamma | + | 0.5874 | 58.74% |
| Honey bee toxicity | - | 0.7063 | 70.63% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9830 | 98.30% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.51% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.08% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.88% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.76% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.78% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.16% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.03% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.96% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.45% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.36% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.89% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.16% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.58% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.07% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.89% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162863472 |
| LOTUS | LTS0086339 |
| wikiData | Q105156085 |