7,12,16-Trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
| Internal ID | 451e3869-1640-4843-8140-28f1eae32e18 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid |
| SMILES (Canonical) | CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C |
| SMILES (Isomeric) | CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C |
| InChI | InChI=1S/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43) |
| InChI Key | CJHYXUPCGHKJOO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H54O10 |
| Molecular Weight | 646.80 g/mol |
| Exact Mass | 646.37169792 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of 7,12,16-Trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/799343b0-85e3-11ee-9e60-3763a90766d1.jpg "2D Structure of 7,12,16-Trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid")
| 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 | 97.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.77% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.27% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.65% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.06% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.50% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.37% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.92% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.68% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.76% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.46% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.59% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.15% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 83.45% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.67% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.65% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.39% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.83% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.35% | 96.47% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.16% | 96.21% |
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.
| Abrus precatorius |
| Lindera erythrocarpa |
| PubChem | 4483249 |
| LOTUS | LTS0079672 |
| wikiData | Q105313853 |