[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-triacetyloxy-17-[(2R,5S)-5-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R)-4-acetyloxy-3,5-dimethoxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 5b3dc45b-4ef4-4041-b865-5a6440230f5a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| IUPAC Name | [(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-triacetyloxy-17-[(2R,5S)-5-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R)-4-acetyloxy-3,5-dimethoxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H82O20/c1-26(2)38(71-50-47(70-33(9)59)45(69-32(8)58)42(72-50)25-64-49-46(62-14)44(68-31(7)57)41(61-13)24-63-49)16-15-27(3)36-22-39(66-29(5)55)48-52(36,12)20-18-43-51(11)19-17-35(65-28(4)54)21-37(51)40(67-30(6)56)23-53(43,48)73-34(10)60/h26-27,35-50H,15-25H2,1-14H3/t27-,35+,36-,37-,38+,39-,40+,41-,42+,43-,44+,45+,46-,47-,48-,49+,50-,51+,52-,53+/m1/s1 |
| InChI Key | GNMCXACZUSMMLB-CHVXOUCGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H82O20 |
| Molecular Weight | 1039.20 g/mol |
| Exact Mass | 1038.53994500 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-triacetyloxy-17-[(2R,5S)-5-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R)-4-acetyloxy-3,5-dimethoxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8c02da20-876e-11ee-977f-dbe56330547c.jpg "2D Structure of [(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-triacetyloxy-17-[(2R,5S)-5-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R)-4-acetyloxy-3,5-dimethoxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.27% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.46% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.96% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.50% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.12% | 95.58% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.84% | 91.19% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.74% | 95.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.63% | 83.82% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.00% | 95.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.13% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.91% | 95.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.14% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.97% | 97.09% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 88.39% | 99.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.66% | 89.05% |
| CHEMBL204 | P00734 | Thrombin | 87.52% | 96.01% |
| CHEMBL5028 | O14672 | ADAM10 | 86.99% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.73% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.72% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.81% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.57% | 93.18% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.36% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.24% | 82.69% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.10% | 97.28% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.04% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.18% | 94.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.18% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.42% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.33% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.11% | 99.23% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.04% | 97.78% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.04% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.92% | 89.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.60% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.40% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.15% | 92.98% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.41% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.05% | 96.77% |
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.
| There are no matching plants. |
| PubChem | 10629899 |
| LOTUS | LTS0179841 |
| wikiData | Q105012734 |