ruageanin B
| Internal ID | e9c35a82-835c-4618-acd5-867607a3cfc3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,4S,5R,9R,10R,13R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(C(C2(C3CCC4(C(C35C(C1(C2=O)O)O5)CC(=O)OC4C6=COC=C6)C)C)CC(=O)OC)(C)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@@H]1[C@@]2([C@@H]3[C@@]4(O3)[C@H](CC[C@@]5([C@H]4CC(=O)O[C@H]5C6=COC=C6)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)O |
| InChI | InChI=1S/C32H40O10/c1-8-16(2)24(35)41-26-28(3,4)19(13-21(33)38-7)30(6)18-9-11-29(5)20(32(18)27(42-32)31(26,37)25(30)36)14-22(34)40-23(29)17-10-12-39-15-17/h8,10,12,15,18-20,23,26-27,37H,9,11,13-14H2,1-7H3/b16-8+/t18-,19+,20-,23+,26+,27-,29-,30-,31+,32-/m1/s1 |
| InChI Key | RHNVFPUACKXTEQ-DEBVYSQHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H40O10 |
| Molecular Weight | 584.70 g/mol |
| Exact Mass | 584.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 3.00 |
| CHEBI:68371 |
| CHEMBL444658 |
| Q27136868 |
| [(1S,2R,4S,5R,9R,10R,13R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] (E)-2-methylbut-2-enoate |
| 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 | 99.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.24% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.65% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.70% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.83% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.60% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.48% | 93.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.75% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.07% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.51% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.59% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.21% | 98.95% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.91% | 89.67% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.49% | 91.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.36% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.24% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 82.08% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.92% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.88% | 92.97% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.41% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.91% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.76% | 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.
| Heynea trijuga |
| Ruagea glabra |
| Swietenia macrophylla |
| Swietenia mahagoni |
| PubChem | 11801433 |
| LOTUS | LTS0076997 |
| wikiData | Q27136868 |