3-O-[3-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] 1-O-methyl propanedioate
| Internal ID | 9ebf110c-7eee-426b-89ff-bd2af18753a4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 3-O-[3-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] 1-O-methyl propanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O7/c1-18(25(17-32(6)29(2,3)39-32)38-27(36)16-26(35)37-7)21-8-9-22-28-23(11-13-31(21,22)5)30(4)12-10-20(33)14-19(30)15-24(28)34/h10,12,14,18,21-25,28,34H,8-9,11,13,15-17H2,1-7H3 |
| InChI Key | HUNXSTIOGHPLRQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O7 |
| Molecular Weight | 542.70 g/mol |
| Exact Mass | 542.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of 3-O-[3-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] 1-O-methyl propanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/210c9060-8677-11ee-b016-ad53fe30532f.jpg "2D Structure of 3-O-[3-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] 1-O-methyl propanedioate")
| 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 | 98.45% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.32% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.89% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.26% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.62% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.59% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.08% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.37% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.08% | 100.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 87.63% | 94.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.47% | 97.79% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.90% | 95.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.16% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.90% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.75% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.55% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.98% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.66% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 83.12% | 97.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.71% | 85.30% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.51% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.16% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.72% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.52% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.10% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.94% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162927469 |
| LOTUS | LTS0131495 |
| wikiData | Q104667909 |