[(1S,2R,4R,5S,9S,13R,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate
| Internal ID | 9f990a3f-173c-4f2a-8037-f57a529189e4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1S,2R,4R,5S,9S,13R,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCCC2(C1CCC3(C2CCC4C3CC(C56CC(=O)OC5OC4O6)OC(=O)C)C)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@]1(CCC[C@]2(C1CC[C@@]3(C2CC[C@H]4[C@H]3C[C@H]([C@@]56CC(=O)O[C@@H]5O[C@@H]4O6)OC(=O)C)C)C)C |
| InChI | InChI=1S/C29H42O8/c1-16(30)33-15-26(3)10-6-11-28(5)20(26)9-12-27(4)19-13-22(34-17(2)31)29-14-23(32)35-25(29)36-24(37-29)18(19)7-8-21(27)28/h18-22,24-25H,6-15H2,1-5H3/t18-,19+,20?,21?,22+,24+,25+,26+,27-,28-,29-/m0/s1 |
| InChI Key | GFJWSRNZIRIYFD-GNJGCFPGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O8 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4R,5S,9S,13R,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/62e86960-8602-11ee-b9ed-7b9143ef0d4f.jpg "2D Structure of [(1S,2R,4R,5S,9S,13R,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | - | 0.7112 | 71.12% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7419 | 74.19% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | + | 0.8166 | 81.66% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9749 | 97.49% |
| P-glycoprotein inhibitior | + | 0.7391 | 73.91% |
| P-glycoprotein substrate | - | 0.7134 | 71.34% |
| CYP3A4 substrate | + | 0.7218 | 72.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.9185 | 91.85% |
| CYP2C9 inhibition | - | 0.7631 | 76.31% |
| CYP2C19 inhibition | - | 0.7930 | 79.30% |
| CYP2D6 inhibition | - | 0.9523 | 95.23% |
| CYP1A2 inhibition | - | 0.8969 | 89.69% |
| CYP2C8 inhibition | + | 0.6237 | 62.37% |
| CYP inhibitory promiscuity | - | 0.8943 | 89.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6002 | 60.02% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.8931 | 89.31% |
| Skin irritation | - | 0.7587 | 75.87% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6669 | 66.69% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6782 | 67.82% |
| skin sensitisation | - | 0.9124 | 91.24% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8665 | 86.65% |
| Acute Oral Toxicity (c) | III | 0.6044 | 60.44% |
| Estrogen receptor binding | + | 0.7707 | 77.07% |
| Androgen receptor binding | + | 0.7119 | 71.19% |
| Thyroid receptor binding | - | 0.5116 | 51.16% |
| Glucocorticoid receptor binding | + | 0.7383 | 73.83% |
| Aromatase binding | + | 0.7039 | 70.39% |
| PPAR gamma | + | 0.7389 | 73.89% |
| Honey bee toxicity | - | 0.7358 | 73.58% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9703 | 97.03% |
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 | 96.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.08% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.96% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.52% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.80% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.68% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.10% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.89% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.86% | 93.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.81% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.71% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.26% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 83.98% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.85% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.48% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.96% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.10% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.94% | 100.00% |
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 | 21774755 |
| LOTUS | LTS0152990 |
| wikiData | Q105007578 |