2-[(1R,2S,5S,6S,11S,14S,15R,17R,18R,19R)-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 | 9a2e419e-0c23-4177-a2a9-5e0b13f8ae9d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 2-[(1R,2S,5S,6S,11S,14S,15R,17R,18R,19R)-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)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)[C@H]5O[C@@H]([C@@]1(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)/t18-,19+,20-,21-,22+,24-,25-,27-,28-,29+/m0/s1 |
| InChI Key | LKZQUBWXZWHULP-NPVFNBICSA-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 |
| There are no found synonyms. |
![2D Structure of 2-[(1R,2S,5S,6S,11S,14S,15R,17R,18R,19R)-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/2023/11/7de73770-8635-11ee-96ee-411ee170972e.jpg "2D Structure of 2-[(1R,2S,5S,6S,11S,14S,15R,17R,18R,19R)-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 (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 21588741 |
| LOTUS | LTS0216908 |
| wikiData | Q105153372 |