[(1R,2S,3S,7S,8R,9R,10R,11R,13S,14R,17R)-2,9,10-triacetyloxy-13-chloro-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-7-yl] acetate
| Internal ID | 0daa39a0-455e-4352-8c15-a14e1bde1220 |
| 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-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/C28H35ClO11/c1-11-9-10-18(35-14(4)30)27(8)19(11)23(37-16(6)32)28-13(3)26(34)39-24(28)20(29)12(2)21(40-28)22(36-15(5)31)25(27)38-17(7)33/h13,18-25H,1-2,9-10H2,3-8H3/t13-,18-,19+,20-,21+,22+,23-,24-,25-,27-,28+/m0/s1 |
| InChI Key | PXWWTSQKNXBHTK-PKHRRWLYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C28H35ClO11 |
| Molecular Weight | 583.00 g/mol |
| Exact Mass | 582.1867896 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 0 |
| 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-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/cid-21725802.jpg "2D Structure of [(1R,2S,3S,7S,8R,9R,10R,11R,13S,14R,17R)-2,9,10-triacetyloxy-13-chloro-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 | + | 0.9880 | 98.80% |
| Caco-2 | - | 0.7550 | 75.50% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5943 | 59.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8389 | 83.89% |
| OATP1B3 inhibitior | + | 0.8029 | 80.29% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6220 | 62.20% |
| P-glycoprotein inhibitior | + | 0.7980 | 79.80% |
| P-glycoprotein substrate | - | 0.6838 | 68.38% |
| CYP3A4 substrate | + | 0.7001 | 70.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8627 | 86.27% |
| CYP3A4 inhibition | - | 0.7130 | 71.30% |
| CYP2C9 inhibition | - | 0.8574 | 85.74% |
| CYP2C19 inhibition | - | 0.7974 | 79.74% |
| CYP2D6 inhibition | - | 0.9178 | 91.78% |
| CYP1A2 inhibition | - | 0.7039 | 70.39% |
| CYP2C8 inhibition | + | 0.4750 | 47.50% |
| CYP inhibitory promiscuity | - | 0.7334 | 73.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8857 | 88.57% |
| Carcinogenicity (trinary) | Danger | 0.5104 | 51.04% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.8776 | 87.76% |
| Skin irritation | - | 0.6226 | 62.26% |
| Skin corrosion | - | 0.7517 | 75.17% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4478 | 44.78% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6053 | 60.53% |
| skin sensitisation | - | 0.7519 | 75.19% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7608 | 76.08% |
| Acute Oral Toxicity (c) | III | 0.5229 | 52.29% |
| Estrogen receptor binding | + | 0.8162 | 81.62% |
| Androgen receptor binding | + | 0.6823 | 68.23% |
| Thyroid receptor binding | + | 0.5924 | 59.24% |
| Glucocorticoid receptor binding | + | 0.7611 | 76.11% |
| Aromatase binding | + | 0.6606 | 66.06% |
| PPAR gamma | + | 0.7780 | 77.80% |
| Honey bee toxicity | - | 0.6642 | 66.42% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 | 95.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.78% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.06% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.79% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.94% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.84% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.60% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.34% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.94% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.35% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.07% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.82% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.69% | 92.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.65% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.54% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.94% | 92.62% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.81% | 96.39% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.70% | 98.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.54% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.03% | 95.50% |
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 | 21725802 |
| LOTUS | LTS0191956 |
| wikiData | Q104401500 |