[5-acetyloxy-6-[[1-acetyloxy-17-[1-acetyloxy-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]methyl acetate
| Internal ID | f9a5f881-591c-4eed-9ec1-3f1ce4c49a5e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives |
| IUPAC Name | [5-acetyloxy-6-[[1-acetyloxy-17-[1-acetyloxy-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)COC(=O)C)OC7C(C(C(C(O7)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC8C(C(C(CO8)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)OC(=O)C)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)COC(=O)C)OC7C(C(C(C(O7)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC8C(C(C(CO8)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)OC(=O)C)C |
| InChI | InChI=1S/C67H92O30/c1-29-23-52(94-61(79)30(29)2)67(16,97-41(13)78)50-20-19-45-44-18-17-42-24-43(25-51(84-34(6)71)66(42,15)46(44)21-22-65(45,50)14)91-63-60(90-40(12)77)57(96-62-58(88-38(10)75)55(86-36(8)73)47(28-82-62)83-33(5)70)54(49(92-63)27-81-32(4)69)95-64-59(89-39(11)76)56(87-37(9)74)53(85-35(7)72)48(93-64)26-80-31(3)68/h17,43-60,62-64H,18-28H2,1-16H3 |
| InChI Key | ZJWTZSCDEBITMS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C67H92O30 |
| Molecular Weight | 1377.40 g/mol |
| Exact Mass | 1376.56734151 g/mol |
| Topological Polar Surface Area (TPSA) | 371.00 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of [5-acetyloxy-6-[[1-acetyloxy-17-[1-acetyloxy-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/654cdc40-8170-11ee-8b4d-3d2ed3c6312d.jpg "2D Structure of [5-acetyloxy-6-[[1-acetyloxy-17-[1-acetyloxy-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.88% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.50% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.04% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.20% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.12% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.51% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.44% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.79% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.35% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.20% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.89% | 95.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 90.28% | 91.65% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.25% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.40% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.36% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.34% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.22% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.44% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.03% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.57% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.48% | 91.19% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.19% | 83.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.97% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 86.67% | 97.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.30% | 97.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.31% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.18% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.94% | 90.08% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.45% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.85% | 96.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.13% | 97.28% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.34% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.00% | 99.17% |
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.
| Eriolarynx australis |
| PubChem | 162984905 |
| LOTUS | LTS0187265 |
| wikiData | Q105378228 |