Methyl 2-[3,12,14-triacetyloxy-1-(acetyloxymethyl)-6-(furan-3-yl)-2,4,11,13,17-pentahydroxy-5,15-dimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
| Internal ID | 2533412d-0cab-4bca-8c57-881099e834f3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl 2-[3,12,14-triacetyloxy-1-(acetyloxymethyl)-6-(furan-3-yl)-2,4,11,13,17-pentahydroxy-5,15-dimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate |
| SMILES (Canonical) | CC(=O)OCC12C(C3(CC1(C(C3OC(=O)C)(C(C4(C2(C(C(C5(C4CC(=O)OC5C6=COC=C6)C)O)OC(=O)C)O)O)OC(=O)C)O)O)C)CC(=O)OC |
| SMILES (Isomeric) | CC(=O)OCC12C(C3(CC1(C(C3OC(=O)C)(C(C4(C2(C(C(C5(C4CC(=O)OC5C6=COC=C6)C)O)OC(=O)C)O)O)OC(=O)C)O)O)C)CC(=O)OC |
| InChI | InChI=1S/C35H44O18/c1-15(36)49-14-31-20(10-22(40)47-7)29(5)13-32(31,43)34(45,27(29)51-17(3)38)28(52-18(4)39)33(44)21-11-23(41)53-25(19-8-9-48-12-19)30(21,6)24(42)26(35(31,33)46)50-16(2)37/h8-9,12,20-21,24-28,42-46H,10-11,13-14H2,1-7H3 |
| InChI Key | QUIUAWAJVAZIOJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H44O18 |
| Molecular Weight | 752.70 g/mol |
| Exact Mass | 752.25276455 g/mol |
| Topological Polar Surface Area (TPSA) | 272.00 Ų |
| XlogP | -2.40 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[3,12,14-triacetyloxy-1-(acetyloxymethyl)-6-(furan-3-yl)-2,4,11,13,17-pentahydroxy-5,15-dimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/802653d0-860e-11ee-9f3a-a7ddf07522be.jpg "2D Structure of Methyl 2-[3,12,14-triacetyloxy-1-(acetyloxymethyl)-6-(furan-3-yl)-2,4,11,13,17-pentahydroxy-5,15-dimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.62% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.26% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.82% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.95% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.39% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.92% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.43% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.95% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.50% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.98% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.64% | 98.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.86% | 90.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.72% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.08% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 83.07% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.66% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.64% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.47% | 91.07% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.69% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.52% | 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.
To see more specific details click the taxa you are interested in.
| Chukrasia tabularis |
| PubChem | 72769749 |
| LOTUS | LTS0057441 |
| wikiData | Q105228208 |