Acetyltylophoroside
| Internal ID | 449759af-d59e-459f-ac5c-4cd1d8305480 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids |
| IUPAC Name | [(1R,2R,4aS,4bR,8R,8aS,9S,10aR)-1,8-diacetyloxy-7-[(2S,4S,5R,6S)-5-[(2S,3R,4R,5R,6S)-3-acetyloxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2-[(2S)-2-methoxy-2-methyl-5-oxofuran-3-yl]-2,4b-dimethyl-1,3,4,4a,5,8,8a,9,10,10a-decahydrophenanthren-9-yl] acetate |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2=CCC3(C4CCC(C(C4CC(C3C2OC(=O)C)OC(=O)C)OC(=O)C)(C)C5=CC(=O)OC5(C)OC)C)OC)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)OC)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1[C@H]([C@H](C[C@@H](O1)OC2=CC[C@@]3([C@H]4CC[C@]([C@@H]([C@@H]4C[C@@H]([C@H]3[C@H]2OC(=O)C)OC(=O)C)OC(=O)C)(C)C5=CC(=O)O[C@]5(C)OC)C)OC)O[C@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC)OC(=O)C |
| InChI | InChI=1S/C50H74O23/c1-21-40(71-47-44(67-25(5)54)43(61-11)41(22(2)64-47)72-46-39(59)38(58)37(57)32(20-51)70-46)31(60-10)18-35(63-21)69-29-14-16-48(7)28-13-15-49(8,33-19-34(56)73-50(33,9)62-12)45(68-26(6)55)27(28)17-30(65-23(3)52)36(48)42(29)66-24(4)53/h14,19,21-22,27-28,30-32,35-47,51,57-59H,13,15-18,20H2,1-12H3/t21-,22-,27+,28-,30-,31-,32+,35-,36-,37+,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49+,50-/m0/s1 |
| InChI Key | FSCPZINTFYRQQD-SDGPZJJRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C50H74O23 |
| Molecular Weight | 1043.10 g/mol |
| Exact Mass | 1042.46208860 g/mol |
| Topological Polar Surface Area (TPSA) | 296.00 Ų |
| XlogP | 1.30 |
| 135247-54-0 |
| [(1R,2R,4aS,4bR,8R,8aS,9S,10aR)-1,8-diacetyloxy-7-[(2S,4S,5R,6S)-5-[(2S,3R,4R,5R,6S)-3-acetyloxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2-[(2S)-2-methoxy-2-methyl-5-oxofuran-3-yl]-2,4b-dimethyl-1,3,4,4a,5,8,8a,9,10,10a-decahydrophenanthren-9-yl] acetate |
| ((1R,2R,4aS,4bR,8R,8aS,9S,10aR)-1,8-diacetyloxy-7-((2S,4S,5R,6S)-5-((2S,3R,4R,5R,6S)-3-acetyloxy-4-methoxy-6-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-2-((2S)-2-methoxy-2-methyl-5-oxofuran-3-yl)-2,4b-dimethyl-1,3,4,4a,5,8,8a,9,10,10a-decahydrophenanthren-9-yl) acetate |
| RefChem:109208 |
| 5-Methoxy-5-methyl-4-(1,8,9-tris(acetyloxy)-7-((O-beta-D-glucopyranosyl)-(1-4)-O-2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-talopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-alpha-L-lyxo-hexopyranosyl)oxy)-1,2,3,4,4a,4b,5,8,8a,9,10,10a-2(5H)-furanone |
| 2(5H)-Furanone, 5-methoxy-5-methyl-4-(1,8,9-tris(acetyloxy)-7-((O-beta-D-glucopyranosyl)-(1-4)-O-2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-talopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-alpha-L-lyxo-hexopyranosyl)oxy)-1,2,3,4,4a,4b,5,8,8a,9,10,10a- |
| 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 | 99.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.68% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.55% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.25% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.58% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.49% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.20% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.43% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.14% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.08% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.76% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.52% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.29% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.26% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.91% | 97.36% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.30% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.25% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.96% | 97.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.63% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.48% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.57% | 96.43% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.75% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.69% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.47% | 94.80% |
| CHEMBL204 | P00734 | Thrombin | 82.25% | 96.01% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.72% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.95% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.56% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3086643 |
| LOTUS | LTS0103007 |
| wikiData | Q105000580 |