[(2S,3S,4R,5R)-3-acetyloxy-4-[(2S,3R,4S,5R)-5-acetyloxy-3,4-dimethoxyoxan-2-yl]oxy-5-[(3S,6R)-2-methyl-6-[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-3,6,8,15-tetraacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxolan-2-yl]methyl acetate
| Internal ID | 43a1e8a6-3706-435b-a64d-41978370d7e8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| IUPAC Name | [(2S,3S,4R,5R)-3-acetyloxy-4-[(2S,3R,4S,5R)-5-acetyloxy-3,4-dimethoxyoxan-2-yl]oxy-5-[(3S,6R)-2-methyl-6-[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-3,6,8,15-tetraacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxolan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H82O20/c1-26(2)38(70-50-47(45(69-33(9)59)42(71-50)24-63-28(4)54)72-49-46(62-14)44(61-13)41(25-64-49)68-32(8)58)16-15-27(3)36-22-39(66-30(6)56)48-52(36,12)20-18-43-51(11)19-17-35(65-29(5)55)21-37(51)40(67-31(7)57)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 | VVEQEFFSJQQHCB-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 [(2S,3S,4R,5R)-3-acetyloxy-4-[(2S,3R,4S,5R)-5-acetyloxy-3,4-dimethoxyoxan-2-yl]oxy-5-[(3S,6R)-2-methyl-6-[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-3,6,8,15-tetraacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxolan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/154922a0-8665-11ee-989f-fd046db75e23.jpg "2D Structure of [(2S,3S,4R,5R)-3-acetyloxy-4-[(2S,3R,4S,5R)-5-acetyloxy-3,4-dimethoxyoxan-2-yl]oxy-5-[(3S,6R)-2-methyl-6-[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-3,6,8,15-tetraacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxolan-2-yl]methyl 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 | 98.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.40% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.12% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.64% | 95.58% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.40% | 95.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.79% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.47% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.79% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.62% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.89% | 92.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.88% | 95.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.15% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.98% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.93% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 87.63% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.33% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.20% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.14% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.13% | 92.62% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 87.03% | 99.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.74% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.61% | 97.29% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.93% | 89.05% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.91% | 97.28% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.34% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.15% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.36% | 92.86% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.26% | 94.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.44% | 95.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.40% | 98.10% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.89% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.47% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.10% | 96.25% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.58% | 92.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.24% | 99.23% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.72% | 80.33% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.41% | 91.65% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 80.41% | 92.86% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.23% | 98.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.00% | 96.43% |
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 | 10629900 |
| LOTUS | LTS0062511 |
| wikiData | Q105297622 |