[(1R,2S,4S,7R,8R,11R,12R,13S,14R,15R)-15-acetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-3,9-dioxatetracyclo[12.4.0.02,4.08,12]octadec-17-en-13-yl] acetate
| Internal ID | ef0ac27d-b786-405c-82eb-8012f8723251 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,2S,4S,7R,8R,11R,12R,13S,14R,15R)-15-acetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-3,9-dioxatetracyclo[12.4.0.02,4.08,12]octadec-17-en-13-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H29ClO9/c1-10-9-14-18(32-14)22(5)8-7-15(28)23(6,34-13(4)27)17(22)20(31-12(3)26)24(30)11(2)21(29)33-19(24)16(10)25/h7-8,11,14,16-20,30H,1,9H2,2-6H3/t11-,14-,16+,17-,18+,19-,20-,22+,23-,24-/m0/s1 |
| InChI Key | CORHZFHADRTYDU-PNBZLDMMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H29ClO9 |
| Molecular Weight | 496.90 g/mol |
| Exact Mass | 496.1500102 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4S,7R,8R,11R,12R,13S,14R,15R)-15-acetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-3,9-dioxatetracyclo[12.4.0.02,4.08,12]octadec-17-en-13-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/311fc740-86ba-11ee-a368-a1fc936900ba.jpg "2D Structure of [(1R,2S,4S,7R,8R,11R,12R,13S,14R,15R)-15-acetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-3,9-dioxatetracyclo[12.4.0.02,4.08,12]octadec-17-en-13-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | - | 0.7398 | 73.98% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6169 | 61.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8222 | 82.22% |
| OATP1B3 inhibitior | + | 0.8718 | 87.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6341 | 63.41% |
| P-glycoprotein inhibitior | + | 0.7124 | 71.24% |
| P-glycoprotein substrate | + | 0.5102 | 51.02% |
| CYP3A4 substrate | + | 0.7061 | 70.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8971 | 89.71% |
| CYP3A4 inhibition | - | 0.5627 | 56.27% |
| CYP2C9 inhibition | - | 0.8695 | 86.95% |
| CYP2C19 inhibition | - | 0.8085 | 80.85% |
| CYP2D6 inhibition | - | 0.9285 | 92.85% |
| CYP1A2 inhibition | - | 0.8308 | 83.08% |
| CYP2C8 inhibition | + | 0.4555 | 45.55% |
| CYP inhibitory promiscuity | - | 0.8421 | 84.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8244 | 82.44% |
| Carcinogenicity (trinary) | Danger | 0.6312 | 63.12% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | - | 0.9109 | 91.09% |
| Skin irritation | - | 0.6542 | 65.42% |
| Skin corrosion | - | 0.8740 | 87.40% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4315 | 43.15% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | + | 0.5804 | 58.04% |
| skin sensitisation | - | 0.6708 | 67.08% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.8137 | 81.37% |
| Acute Oral Toxicity (c) | III | 0.5072 | 50.72% |
| Estrogen receptor binding | + | 0.7230 | 72.30% |
| Androgen receptor binding | + | 0.6849 | 68.49% |
| Thyroid receptor binding | + | 0.5800 | 58.00% |
| Glucocorticoid receptor binding | + | 0.7255 | 72.55% |
| Aromatase binding | + | 0.6693 | 66.93% |
| PPAR gamma | + | 0.6980 | 69.80% |
| Honey bee toxicity | - | 0.6389 | 63.89% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9750 | 97.50% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.67% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.73% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.31% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.77% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.10% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.39% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.18% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.18% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.83% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.68% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.33% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.28% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.21% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.79% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.39% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.80% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.69% | 94.80% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.65% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.44% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.15% | 95.89% |
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 | 162992648 |
| LOTUS | LTS0098618 |
| wikiData | Q104967250 |