2-(17,19-Diacetyloxy-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.02,15.05,14.06,11]henicosan-18-yl)acetic acid
| Internal ID | 7e930712-eb15-4072-93bb-5b1eae6e706b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 2-(17,19-diacetyloxy-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.02,15.05,14.06,11]henicosan-18-yl)acetic acid |
| SMILES (Canonical) | CC(=O)OC1CC2C(CCC3C2(CCC4C3(CCCC4(C)C)C)C)C5OC(C1(O5)CC(=O)O)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1CC2C(CCC3C2(CCC4C3(CCCC4(C)C)C)C)C5OC(C1(O5)CC(=O)O)OC(=O)C |
| InChI | InChI=1S/C29H44O8/c1-16(30)34-22-14-19-18(24-36-25(35-17(2)31)29(22,37-24)15-23(32)33)8-9-21-27(19,5)13-10-20-26(3,4)11-7-12-28(20,21)6/h18-22,24-25H,7-15H2,1-6H3,(H,32,33) |
| InChI Key | LKZQUBWXZWHULP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O8 |
| Molecular Weight | 520.70 g/mol |
| Exact Mass | 520.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-(17,19-Diacetyloxy-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.02,15.05,14.06,11]henicosan-18-yl)acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/445b2b00-8084-11ee-8c1e-5f2965494612.jpg "2D Structure of 2-(17,19-Diacetyloxy-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.02,15.05,14.06,11]henicosan-18-yl)acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | - | 0.7334 | 73.34% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7303 | 73.03% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | + | 0.8500 | 85.00% |
| OATP1B3 inhibitior | + | 0.8188 | 81.88% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8922 | 89.22% |
| P-glycoprotein inhibitior | + | 0.6922 | 69.22% |
| P-glycoprotein substrate | - | 0.7704 | 77.04% |
| CYP3A4 substrate | + | 0.7121 | 71.21% |
| CYP2C9 substrate | - | 0.6544 | 65.44% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.7225 | 72.25% |
| CYP2C9 inhibition | - | 0.8050 | 80.50% |
| CYP2C19 inhibition | - | 0.8579 | 85.79% |
| CYP2D6 inhibition | - | 0.9642 | 96.42% |
| CYP1A2 inhibition | - | 0.9001 | 90.01% |
| CYP2C8 inhibition | + | 0.6021 | 60.21% |
| CYP inhibitory promiscuity | - | 0.9726 | 97.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5912 | 59.12% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9021 | 90.21% |
| Skin irritation | - | 0.5483 | 54.83% |
| Skin corrosion | - | 0.8689 | 86.89% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6571 | 65.71% |
| skin sensitisation | - | 0.8695 | 86.95% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8252 | 82.52% |
| Acute Oral Toxicity (c) | III | 0.3764 | 37.64% |
| Estrogen receptor binding | + | 0.8221 | 82.21% |
| Androgen receptor binding | + | 0.7001 | 70.01% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7436 | 74.36% |
| Aromatase binding | + | 0.7320 | 73.20% |
| PPAR gamma | + | 0.7272 | 72.72% |
| Honey bee toxicity | - | 0.7472 | 74.72% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5955 | 59.55% |
| Fish aquatic toxicity | + | 0.9744 | 97.44% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.25% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.52% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.74% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.84% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.66% | 97.09% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 89.59% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.10% | 90.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.23% | 93.04% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.88% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.84% | 95.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.68% | 98.10% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.31% | 97.79% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.02% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.65% | 96.43% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.34% | 93.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.25% | 97.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.24% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.06% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.97% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.81% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.08% | 85.14% |
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 | 73807715 |
| LOTUS | LTS0038633 |
| wikiData | Q105153373 |