[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(1S,3R,8S,9S,10R,13S,14S,17S)-1-acetyloxy-17-[(1R)-1-acetyloxy-1-[(2R)-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[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl acetate
| Internal ID | 1ccb7a1a-248c-4d08-a9dd-90c5878b47c3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives |
| IUPAC Name | [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(1S,3R,8S,9S,10R,13S,14S,17S)-1-acetyloxy-17-[(1R)-1-acetyloxy-1-[(2R)-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[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-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(C(O7)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC8C(C(C(C(O8)COC(=O)C)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)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)OC(=O)C)C |
| InChI | InChI=1S/C70H96O32/c1-30-24-54(99-64(83)31(30)2)70(17,102-43(14)82)52-21-20-47-46-19-18-44-25-45(26-53(87-35(6)74)69(44,16)48(46)22-23-68(47,52)15)95-65-63(94-42(13)81)60(101-67-62(93-41(12)80)59(91-39(10)78)56(89-37(8)76)50(98-67)28-85-33(4)72)57(51(96-65)29-86-34(5)73)100-66-61(92-40(11)79)58(90-38(9)77)55(88-36(7)75)49(97-66)27-84-32(3)71/h18,45-63,65-67H,19-29H2,1-17H3/t45-,46+,47+,48+,49-,50-,51-,52+,53+,54-,55-,56-,57-,58+,59+,60+,61-,62-,63-,65-,66+,67+,68+,69+,70-/m1/s1 |
| InChI Key | GWCAPZYWQIVMDS-ZLOLQBMJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C70H96O32 |
| Molecular Weight | 1449.50 g/mol |
| Exact Mass | 1448.5884709 g/mol |
| Topological Polar Surface Area (TPSA) | 397.00 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(1S,3R,8S,9S,10R,13S,14S,17S)-1-acetyloxy-17-[(1R)-1-acetyloxy-1-[(2R)-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[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/534c97f0-85e6-11ee-91e5-6d8f017c4464.jpg "2D Structure of [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(1S,3R,8S,9S,10R,13S,14S,17S)-1-acetyloxy-17-[(1R)-1-acetyloxy-1-[(2R)-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[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.05% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.89% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.13% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.94% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.82% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.36% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.23% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.88% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.54% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.97% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.30% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.66% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.60% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.79% | 95.89% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.87% | 91.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.68% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.28% | 96.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.17% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.15% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 84.88% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.23% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.91% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.06% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.75% | 90.08% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.60% | 83.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.28% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.16% | 91.07% |
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 | 163023940 |
| LOTUS | LTS0251522 |
| wikiData | Q105022163 |