(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) 2-hydroxyacetate
| Internal ID | 34548189-7d4d-4492-9e44-0276a2efb5fd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (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) 2-hydroxyacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H29ClO10/c1-10-8-13-18(32-13)22(4)7-6-14(28)23(5,35-12(3)27)17(22)20(33-15(29)9-26)24(31)11(2)21(30)34-19(24)16(10)25/h6-7,11,13,16-20,26,31H,1,8-9H2,2-5H3 |
| InChI Key | UIFIAESAENJBMZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29ClO10 |
| Molecular Weight | 512.90 g/mol |
| Exact Mass | 512.1449248 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.60 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (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) 2-hydroxyacetate](https://plantaedb.com/storage/docs/compounds/2023/11/88675b40-862e-11ee-afe8-75b275af3ca7.jpg "2D Structure of (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) 2-hydroxyacetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9701 | 97.01% |
| Caco-2 | - | 0.7762 | 77.62% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6858 | 68.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8146 | 81.46% |
| OATP1B3 inhibitior | + | 0.8762 | 87.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6531 | 65.31% |
| P-glycoprotein inhibitior | + | 0.6516 | 65.16% |
| P-glycoprotein substrate | + | 0.6097 | 60.97% |
| CYP3A4 substrate | + | 0.7130 | 71.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8957 | 89.57% |
| CYP3A4 inhibition | - | 0.6450 | 64.50% |
| CYP2C9 inhibition | - | 0.8229 | 82.29% |
| CYP2C19 inhibition | - | 0.7750 | 77.50% |
| CYP2D6 inhibition | - | 0.9155 | 91.55% |
| CYP1A2 inhibition | - | 0.7939 | 79.39% |
| CYP2C8 inhibition | + | 0.5195 | 51.95% |
| CYP inhibitory promiscuity | - | 0.7478 | 74.78% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8325 | 83.25% |
| Carcinogenicity (trinary) | Danger | 0.5198 | 51.98% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.9262 | 92.62% |
| Skin irritation | - | 0.6784 | 67.84% |
| Skin corrosion | - | 0.9021 | 90.21% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4831 | 48.31% |
| Micronuclear | - | 0.6141 | 61.41% |
| Hepatotoxicity | + | 0.5181 | 51.81% |
| skin sensitisation | - | 0.7344 | 73.44% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.7970 | 79.70% |
| Acute Oral Toxicity (c) | III | 0.5396 | 53.96% |
| Estrogen receptor binding | + | 0.7085 | 70.85% |
| Androgen receptor binding | + | 0.6917 | 69.17% |
| Thyroid receptor binding | + | 0.5402 | 54.02% |
| Glucocorticoid receptor binding | + | 0.7398 | 73.98% |
| Aromatase binding | + | 0.6801 | 68.01% |
| PPAR gamma | + | 0.6773 | 67.73% |
| Honey bee toxicity | - | 0.6724 | 67.24% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9487 | 94.87% |
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 | 97.79% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.05% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.17% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.20% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.08% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.82% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.65% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.67% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.39% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.30% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.09% | 89.34% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.01% | 95.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.85% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.52% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.36% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.27% | 91.07% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.24% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.48% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.77% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.71% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.19% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.57% | 97.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.22% | 98.03% |
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 | 73837563 |
| LOTUS | LTS0056833 |
| wikiData | Q105273342 |