[(1R,2S,3S,7S,8R,9R,10R,11R,13S,14R,17R)-2,9,10-triacetyloxy-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 | 12b68271-1e37-419b-b3b4-8dec23e4b749 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1R,2S,3S,7S,8R,9R,10R,11R,13S,14R,17R)-2,9,10-triacetyloxy-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(C(C(O3)(C(=C)C2Cl)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1C(=O)O[C@@H]2[C@]13[C@H]([C@H]4C(=C)CC[C@@H]([C@@]4([C@H]([C@H]([C@](O3)(C(=C)[C@@H]2Cl)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C28H35ClO12/c1-11-9-10-18(36-14(4)30)26(8)19(11)21(37-15(5)31)27-13(3)25(34)40-22(27)20(29)12(2)28(35,41-27)24(39-17(7)33)23(26)38-16(6)32/h13,18-24,35H,1-2,9-10H2,3-8H3/t13-,18-,19+,20-,21-,22-,23-,24+,26-,27+,28+/m0/s1 |
| InChI Key | YSJIMSSORHGGLO-KNSNFZQCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H35ClO12 |
| Molecular Weight | 599.00 g/mol |
| Exact Mass | 598.1817042 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.88 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,7S,8R,9R,10R,11R,13S,14R,17R)-2,9,10-triacetyloxy-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/2023/11/14953850-85c3-11ee-846a-af65f8b4e314.jpg "2D Structure of [(1R,2S,3S,7S,8R,9R,10R,11R,13S,14R,17R)-2,9,10-triacetyloxy-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 | + | 0.9822 | 98.22% |
| Caco-2 | - | 0.7960 | 79.60% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6612 | 66.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8577 | 85.77% |
| OATP1B3 inhibitior | - | 0.2467 | 24.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5556 | 55.56% |
| P-glycoprotein inhibitior | + | 0.7593 | 75.93% |
| P-glycoprotein substrate | - | 0.6823 | 68.23% |
| CYP3A4 substrate | + | 0.6994 | 69.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| 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 | + | 0.4449 | 44.49% |
| CYP inhibitory promiscuity | - | 0.8654 | 86.54% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8857 | 88.57% |
| Carcinogenicity (trinary) | Danger | 0.5813 | 58.13% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8899 | 88.99% |
| Skin irritation | - | 0.5858 | 58.58% |
| Skin corrosion | - | 0.7852 | 78.52% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6068 | 60.68% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5072 | 50.72% |
| 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 | + | 0.8744 | 87.44% |
| Acute Oral Toxicity (c) | III | 0.5318 | 53.18% |
| Estrogen receptor binding | + | 0.7391 | 73.91% |
| Androgen receptor binding | + | 0.6852 | 68.52% |
| Thyroid receptor binding | + | 0.5574 | 55.74% |
| Glucocorticoid receptor binding | + | 0.7062 | 70.62% |
| Aromatase binding | + | 0.6576 | 65.76% |
| PPAR gamma | + | 0.7555 | 75.55% |
| Honey bee toxicity | - | 0.6767 | 67.67% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| 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 | 95.67% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.72% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.66% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.09% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.08% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.44% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.38% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.26% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.87% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.54% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.48% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.19% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.67% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.51% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.10% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.95% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.65% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162876223 |
| LOTUS | LTS0238724 |
| wikiData | Q105359750 |