[(1S,2R,3S,6R,7R,8S,9S,11S,13S,14S,15S,17S,18R,19R,20S,22R)-3,18-diacetyloxy-6-(furan-3-yl)-8,15,19-trihydroxy-22-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate
| Internal ID | 9c632593-d38f-41e6-aef7-c2f6db720982 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,3S,6R,7R,8S,9S,11S,13S,14S,15S,17S,18R,19R,20S,22R)-3,18-diacetyloxy-6-(furan-3-yl)-8,15,19-trihydroxy-22-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H44O18/c1-14(2)24(42)52-28-35(46)27(50-16(4)39)29(5)12-34(35,45)30(6,19(29)18(40)25(43)47-8)36-22-20(41)32-13-33(32,37(28,36)55-31(7,53-22)54-36)23(49-15(3)38)26(44)51-21(32)17-9-10-48-11-17/h9-11,14,18-23,27-28,40-41,45-46H,12-13H2,1-8H3/t18-,19+,20+,21+,22-,23+,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,37+/m0/s1 |
| InChI Key | FODDHKDBUYDPQR-JKJUYQBNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H44O18 |
| Molecular Weight | 776.70 g/mol |
| Exact Mass | 776.25276455 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,6R,7R,8S,9S,11S,13S,14S,15S,17S,18R,19R,20S,22R)-3,18-diacetyloxy-6-(furan-3-yl)-8,15,19-trihydroxy-22-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8eea43c0-872f-11ee-b71e-5becc2faf826.jpg "2D Structure of [(1S,2R,3S,6R,7R,8S,9S,11S,13S,14S,15S,17S,18R,19R,20S,22R)-3,18-diacetyloxy-6-(furan-3-yl)-8,15,19-trihydroxy-22-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate")
| 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 | 99.85% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.04% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.70% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.99% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.87% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.63% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.97% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.55% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.16% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.20% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.95% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.48% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.68% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.59% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.49% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.71% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.62% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.58% | 97.14% |
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.
| Chukrasia tabularis |
| PubChem | 163032117 |
| LOTUS | LTS0074134 |
| wikiData | Q104998709 |