methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4-oxo-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
| Internal ID | 695b7a4a-8313-4ac5-a009-501fb4d47801 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4-oxo-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| SMILES (Canonical) | CC1=CC(C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(OC5)C(=O)OC)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O |
| SMILES (Isomeric) | CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O |
| InChI | InChI=1S/C34H48O17/c1-12-7-15(48-29-21(39)20(38)19(37)16(10-35)49-29)26(41)32(5)14(12)9-17-33-11-47-34(30(44)46-6,27(42)22(40)24(32)33)25(33)23(28(43)50-17)51-18(36)8-13(2)31(3,4)45/h7-8,14-17,19-27,29,35,37-42,45H,9-11H2,1-6H3/b13-8+/t14-,15-,16+,17+,19-,20-,21+,22+,23+,24+,25+,26+,27-,29+,32-,33+,34-/m0/s1 |
| InChI Key | IGJZDFGUTCEARG-NQCLUGBFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H48O17 |
| Molecular Weight | 728.70 g/mol |
| Exact Mass | 728.28915006 g/mol |
| Topological Polar Surface Area (TPSA) | 268.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4-oxo-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4952dc20-8541-11ee-9347-a76b22c2e107.jpg "2D Structure of methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4-oxo-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate")
| 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 | 99.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.54% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.93% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.63% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.47% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.38% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.15% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.82% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.78% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.43% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.99% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.99% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.59% | 97.28% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.56% | 96.47% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.45% | 90.93% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.00% | 89.34% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.02% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.75% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.11% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.08% | 98.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.72% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.38% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.11% | 97.14% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.08% | 97.47% |
| CHEMBL5028 | O14672 | ADAM10 | 84.93% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.91% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.08% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.62% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.67% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.33% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.08% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.76% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.66% | 93.04% |
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.
| Brucea javanica |
| Isodon sculponeatus |
| PubChem | 162913843 |
| LOTUS | LTS0183604 |
| wikiData | Q104908513 |