[(1S,2R,5R,6R,13R,14S,15R,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-13-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] 2-methylpropanoate
| Internal ID | cd9fb8d2-5de0-48bf-8009-e6355e731e7a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,5R,6R,13R,14S,15R,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-13-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1C2(CC3(C1(C(=O)C4=C5CC(=O)OC(C5(CCC4C3(C2CC(=O)OC)C)C)C6=COC=C6)OC(=O)C(C)C)O)C |
| SMILES (Isomeric) | CC(C)C(=O)O[C@H]1[C@@]2(C[C@@]3([C@]1(C(=O)C4=C5CC(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)OC(=O)C(C)C)O)C |
| InChI | InChI=1S/C35H44O11/c1-17(2)28(39)45-30-32(6)16-34(41)33(7,22(32)14-23(36)42-8)20-9-11-31(5)21(13-24(37)44-27(31)19-10-12-43-15-19)25(20)26(38)35(30,34)46-29(40)18(3)4/h10,12,15,17-18,20,22,27,30,41H,9,11,13-14,16H2,1-8H3/t20-,22-,27-,30-,31+,32+,33+,34+,35+/m0/s1 |
| InChI Key | VJMHADLAWFGIAM-USIMLTPFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H44O11 |
| Molecular Weight | 640.70 g/mol |
| Exact Mass | 640.28836222 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,5R,6R,13R,14S,15R,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-13-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/20d1f280-856b-11ee-b988-bb1f42e377f0.jpg "2D Structure of [(1S,2R,5R,6R,13R,14S,15R,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-13-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.88% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.33% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.49% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.69% | 90.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.92% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.23% | 97.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 89.74% | 91.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.33% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.15% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.01% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.68% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.60% | 91.24% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.22% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.33% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.05% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.70% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.60% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.49% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.34% | 92.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.84% | 97.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.76% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.90% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.36% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.07% | 97.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.96% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.73% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.69% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.28% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.17% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.86% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.98% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.54% | 95.83% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.44% | 98.95% |
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.
| Amentotaxus yunnanensis |
| Macrozamia riedlei |
| Melicope micrococca |
| Xylocarpus moluccensis |
| PubChem | 162884995 |
| LOTUS | LTS0035175 |
| wikiData | Q27098326 |