Methyl 2-[12,25-diacetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate
| Internal ID | 6ef4951c-5b5e-4628-9273-36a054961d46 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | methyl 2-[12,25-diacetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate |
| SMILES (Canonical) | CC(C1CC2CC(=CC(=O)OC)C(C(O2)(C(C=CC3CC(=CC(=O)OC)CC(O3)CC4(C(C(CC(O4)CC(CC(=O)O1)O)OC(=O)C)(C)C)O)(C)C)O)OC(=O)C)O |
| SMILES (Isomeric) | CC(C1CC2CC(=CC(=O)OC)C(C(O2)(C(C=CC3CC(=CC(=O)OC)CC(O3)CC4(C(C(CC(O4)CC(CC(=O)O1)O)OC(=O)C)(C)C)O)(C)C)O)OC(=O)C)O |
| InChI | InChI=1S/C41H60O17/c1-22(42)32-19-29-15-26(16-35(47)52-9)37(54-24(3)44)41(50,58-29)38(4,5)11-10-28-12-25(14-34(46)51-8)13-31(55-28)21-40(49)39(6,7)33(53-23(2)43)20-30(57-40)17-27(45)18-36(48)56-32/h10-11,14,16,22,27-33,37,42,45,49-50H,12-13,15,17-21H2,1-9H3 |
| InChI Key | FCYKUTUWVZTVAK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H60O17 |
| Molecular Weight | 824.90 g/mol |
| Exact Mass | 824.38305044 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[12,25-diacetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cc0f2d90-82df-11ee-a075-4d9a90bad9ec.jpg "2D Structure of Methyl 2-[12,25-diacetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.58% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 98.22% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.21% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 98.08% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.94% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.00% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.65% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.75% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.37% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.07% | 86.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.03% | 92.29% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.33% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.92% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.35% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.05% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.81% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.81% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.78% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.66% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.93% | 90.17% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 83.35% | 99.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.64% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.25% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.49% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.44% | 89.50% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 80.11% | 92.67% |
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 | 73985965 |
| LOTUS | LTS0023011 |
| wikiData | Q104993440 |