(2,9-Diacetyloxy-13-chloro-11-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 | 185c6d86-ab3c-415f-a6fb-7d867198b772 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (2,9-diacetyloxy-13-chloro-11-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) | CC1C(=O)OC2C13C(C4C(=C)CCC(C4(C(CC(O3)(C(=C)C2Cl)O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1C(=O)OC2C13C(C4C(=C)CCC(C4(C(CC(O3)(C(=C)C2Cl)O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C26H33ClO10/c1-11-8-9-17(33-14(4)28)24(7)18(34-15(5)29)10-25(32)12(2)20(27)22-26(37-25,13(3)23(31)36-22)21(19(11)24)35-16(6)30/h13,17-22,32H,1-2,8-10H2,3-7H3 |
| InChI Key | VSATZNAMFMGSHA-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 | 1.50 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2,9-Diacetyloxy-13-chloro-11-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/e59d06c0-8543-11ee-93fd-4badb53b564e.jpg "2D Structure of (2,9-Diacetyloxy-13-chloro-11-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 | + | 0.9851 | 98.51% |
| Caco-2 | - | 0.7380 | 73.80% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6316 | 63.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8616 | 86.16% |
| OATP1B3 inhibitior | - | 0.2481 | 24.81% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4523 | 45.23% |
| P-glycoprotein inhibitior | + | 0.7010 | 70.10% |
| P-glycoprotein substrate | - | 0.6464 | 64.64% |
| CYP3A4 substrate | + | 0.7016 | 70.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.7903 | 79.03% |
| CYP2C9 inhibition | - | 0.8664 | 86.64% |
| CYP2C19 inhibition | - | 0.8686 | 86.86% |
| CYP2D6 inhibition | - | 0.9047 | 90.47% |
| CYP1A2 inhibition | - | 0.7910 | 79.10% |
| CYP2C8 inhibition | + | 0.4794 | 47.94% |
| CYP inhibitory promiscuity | - | 0.9286 | 92.86% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8657 | 86.57% |
| Carcinogenicity (trinary) | Danger | 0.5187 | 51.87% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.8985 | 89.85% |
| Skin irritation | - | 0.5508 | 55.08% |
| Skin corrosion | - | 0.8457 | 84.57% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5190 | 51.90% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5197 | 51.97% |
| skin sensitisation | - | 0.7823 | 78.23% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.8364 | 83.64% |
| Acute Oral Toxicity (c) | III | 0.5133 | 51.33% |
| Estrogen receptor binding | + | 0.7843 | 78.43% |
| Androgen receptor binding | + | 0.6885 | 68.85% |
| Thyroid receptor binding | + | 0.5787 | 57.87% |
| Glucocorticoid receptor binding | + | 0.8006 | 80.06% |
| Aromatase binding | + | 0.6697 | 66.97% |
| PPAR gamma | + | 0.7542 | 75.42% |
| Honey bee toxicity | - | 0.6938 | 69.38% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 | 91.10% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.35% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.67% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.57% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.27% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.87% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.30% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.00% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.36% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.14% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.73% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.37% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.46% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.06% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.40% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.21% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73825019 |
| LOTUS | LTS0242690 |
| wikiData | Q105292097 |