6-Methyl-2-[4,4,10,13,14-pentamethyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
| Internal ID | dff7c577-bdea-4399-a161-e87740dcf20e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-methyl-2-[4,4,10,13,14-pentamethyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H56O9/c1-19(2)9-8-10-20(31(42)43)21-11-16-36(7)27-22(12-15-35(21,36)6)34(5)14-13-26(38)33(3,4)25(34)17-23(27)44-32-30(41)29(40)28(39)24(18-37)45-32/h9,20-21,23-25,28-30,32,37,39-41H,8,10-18H2,1-7H3,(H,42,43) |
| InChI Key | GFGIUMWRNMGCBW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H56O9 |
| Molecular Weight | 632.80 g/mol |
| Exact Mass | 632.39243336 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of 6-Methyl-2-[4,4,10,13,14-pentamethyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d656c530-85e8-11ee-93e0-695d884d8aca.jpg "2D Structure of 6-Methyl-2-[4,4,10,13,14-pentamethyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic 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 | 97.05% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.45% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.11% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.18% | 91.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.27% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.36% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.85% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.61% | 91.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.17% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.78% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.34% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.94% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.49% | 93.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.43% | 92.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.33% | 94.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.22% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.55% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.83% | 94.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.22% | 95.50% |
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.
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| There are no matching plants. |
| PubChem | 73804786 |
| LOTUS | LTS0029014 |
| wikiData | Q104167112 |