(2,9-Diacetyloxy-13-chloro-10-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-7-yl) acetate
| Internal ID | b8c79078-0946-40b9-be4a-48a352941739 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (2,9-diacetyloxy-13-chloro-10-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-7-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H33ClO10/c1-10-8-9-16(33-13(4)28)25(7)17(10)21(34-14(5)29)26-12(3)24(32)36-22(26)18(27)11(2)20(37-26)19(31)23(25)35-15(6)30/h12,16-23,31H,1-2,8-9H2,3-7H3 |
| InChI Key | NCHXWSODYNONLT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H33ClO10 |
| Molecular Weight | 541.00 g/mol |
| Exact Mass | 540.1762249 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2,9-Diacetyloxy-13-chloro-10-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-7-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/81f79680-8255-11ee-b518-8d4460218aaa.jpg "2D Structure of (2,9-Diacetyloxy-13-chloro-10-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-7-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9822 | 98.22% |
| Caco-2 | - | 0.7628 | 76.28% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6612 | 66.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | - | 0.2467 | 24.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5723 | 57.23% |
| P-glycoprotein inhibitior | + | 0.6908 | 69.08% |
| P-glycoprotein substrate | - | 0.6542 | 65.42% |
| CYP3A4 substrate | + | 0.7077 | 70.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.7660 | 76.60% |
| CYP2C9 inhibition | - | 0.8607 | 86.07% |
| CYP2C19 inhibition | - | 0.8531 | 85.31% |
| CYP2D6 inhibition | - | 0.9119 | 91.19% |
| CYP1A2 inhibition | - | 0.7599 | 75.99% |
| CYP2C8 inhibition | + | 0.5067 | 50.67% |
| CYP inhibitory promiscuity | - | 0.8654 | 86.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8857 | 88.57% |
| Carcinogenicity (trinary) | Danger | 0.5813 | 58.13% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8974 | 89.74% |
| Skin irritation | - | 0.5858 | 58.58% |
| Skin corrosion | - | 0.7852 | 78.52% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6130 | 61.30% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5303 | 53.03% |
| skin sensitisation | - | 0.7709 | 77.09% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7700 | 77.00% |
| Acute Oral Toxicity (c) | III | 0.5318 | 53.18% |
| Estrogen receptor binding | + | 0.7842 | 78.42% |
| Androgen receptor binding | + | 0.6660 | 66.60% |
| Thyroid receptor binding | + | 0.5404 | 54.04% |
| Glucocorticoid receptor binding | + | 0.7806 | 78.06% |
| Aromatase binding | + | 0.6401 | 64.01% |
| PPAR gamma | + | 0.7497 | 74.97% |
| Honey bee toxicity | - | 0.6422 | 64.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9764 | 97.64% |
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 | 96.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.79% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.76% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.96% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.60% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.69% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.62% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.39% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.55% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.96% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.11% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.77% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.63% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.33% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.98% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.21% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.91% | 94.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.09% | 98.75% |
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 | 14264081 |
| LOTUS | LTS0269101 |
| wikiData | Q105177206 |