[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]-3,4-bis[(3,4,5-triacetyloxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate
| Internal ID | 3c5871a8-4f50-4977-8c52-91d4534e393d |
| 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]-3,4-bis[(3,4,5-triacetyloxyoxan-2-yl)oxy]oxan-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(CO7)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(CO7)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/C64H88O28/c1-28-22-50(89-58(75)29(28)2)64(15,92-39(12)74)48-19-18-43-42-17-16-40-23-41(24-49(81-33(6)68)63(40,14)44(42)20-21-62(43,48)13)87-61-57(86-38(11)73)54(91-60-56(85-37(10)72)53(83-35(8)70)46(27-78-60)80-32(5)67)51(47(88-61)25-76-30(3)65)90-59-55(84-36(9)71)52(82-34(7)69)45(26-77-59)79-31(4)66/h16,41-57,59-61H,17-27H2,1-15H3 |
| InChI Key | XUOPDOGNKLTCEC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C64H88O28 |
| Molecular Weight | 1305.40 g/mol |
| Exact Mass | 1304.54621215 g/mol |
| Topological Polar Surface Area (TPSA) | 345.00 Ų |
| XlogP | 4.60 |
| 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]-3,4-bis[(3,4,5-triacetyloxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/24ed8760-84bc-11ee-b19e-df9c473463e0.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]-3,4-bis[(3,4,5-triacetyloxyoxan-2-yl)oxy]oxan-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 | 97.23% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.13% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.20% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.12% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.65% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.98% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.79% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.05% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.31% | 95.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 90.10% | 91.65% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.02% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.88% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.36% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.74% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.71% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.28% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.57% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.48% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.97% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 86.67% | 97.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.32% | 95.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.30% | 97.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.18% | 97.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.79% | 83.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.57% | 91.49% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.97% | 90.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.92% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.45% | 92.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.13% | 97.28% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.17% | 96.95% |
| 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 | 162995314 |
| LOTUS | LTS0148880 |
| wikiData | Q105342465 |