2-Acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid
| Internal ID | 27370a74-794a-43ed-821b-9a569c03956c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O8/c1-14(28)32-19-12-16-15(21-34-23-27(19,35-21)13-20(29)33-23)6-7-17-24(16,2)11-8-18-25(17,3)9-5-10-26(18,4)22(30)31/h15-19,21,23H,5-13H2,1-4H3,(H,30,31) |
| InChI Key | RABBRGJJXRWNML-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O8 |
| Molecular Weight | 490.60 g/mol |
| Exact Mass | 490.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-Acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a4a98a60-8581-11ee-bfe0-4f82d54bdd12.jpg "2D Structure of 2-Acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9670 | 96.70% |
| Caco-2 | - | 0.6632 | 66.32% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7672 | 76.72% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | + | 0.8066 | 80.66% |
| OATP1B3 inhibitior | - | 0.2696 | 26.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6321 | 63.21% |
| BSEP inhibitior | + | 0.9792 | 97.92% |
| P-glycoprotein inhibitior | + | 0.6364 | 63.64% |
| P-glycoprotein substrate | - | 0.7183 | 71.83% |
| CYP3A4 substrate | + | 0.7242 | 72.42% |
| CYP2C9 substrate | - | 0.8227 | 82.27% |
| CYP2D6 substrate | - | 0.8760 | 87.60% |
| CYP3A4 inhibition | - | 0.8877 | 88.77% |
| CYP2C9 inhibition | - | 0.7984 | 79.84% |
| CYP2C19 inhibition | - | 0.7193 | 71.93% |
| CYP2D6 inhibition | - | 0.9632 | 96.32% |
| CYP1A2 inhibition | - | 0.6766 | 67.66% |
| CYP2C8 inhibition | + | 0.5543 | 55.43% |
| CYP inhibitory promiscuity | - | 0.9713 | 97.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5769 | 57.69% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9080 | 90.80% |
| Skin irritation | - | 0.6231 | 62.31% |
| Skin corrosion | - | 0.8692 | 86.92% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5417 | 54.17% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8982 | 89.82% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7325 | 73.25% |
| Acute Oral Toxicity (c) | III | 0.3833 | 38.33% |
| Estrogen receptor binding | + | 0.8301 | 83.01% |
| Androgen receptor binding | + | 0.7087 | 70.87% |
| Thyroid receptor binding | + | 0.5145 | 51.45% |
| Glucocorticoid receptor binding | + | 0.8075 | 80.75% |
| Aromatase binding | + | 0.7792 | 77.92% |
| PPAR gamma | + | 0.7315 | 73.15% |
| Honey bee toxicity | - | 0.7239 | 72.39% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9664 | 96.64% |
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 | 95.90% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.27% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.39% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.92% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.71% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.57% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.38% | 93.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.59% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.24% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.05% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.71% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.77% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.47% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.39% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.38% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73836445 |
| LOTUS | LTS0056867 |
| wikiData | Q105232501 |