[(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] 2-methylpropanoate
| Internal ID | 8b9c1674-bc99-4f03-963f-796307b4e121 |
| 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] 2-methylpropanoate |
| SMILES (Canonical) | CC(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) | CC(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/C31H40O10/c1-15(2)23(34)40-25-27(3,4)18(12-20(32)37-7)29(6)17-8-10-28(5)19(31(17)26(41-31)30(25,36)24(29)35)13-21(33)39-22(28)16-9-11-38-14-16/h9,11,14-15,17-19,22,25-26,36H,8,10,12-13H2,1-7H3/t17-,18+,19-,22+,25+,26-,28-,29-,30+,31-/m1/s1 |
| InChI Key | LOOFGUAWTZPQEG-YOQZZJONSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H40O10 |
| Molecular Weight | 572.60 g/mol |
| Exact Mass | 572.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of [(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] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/31280150-86e1-11ee-be5d-9f3576255f8f.jpg "2D Structure of [(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] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.31% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.44% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.32% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.29% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.61% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.20% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.86% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.74% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.89% | 89.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.34% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.94% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.55% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.89% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.77% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.51% | 98.03% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.10% | 89.67% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.78% | 91.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.53% | 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.
| Swietenia humilis |
| PubChem | 95224380 |
| LOTUS | LTS0193110 |
| wikiData | Q105154832 |