(2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Internal ID | 2de0393b-0d6d-48a8-bff0-df1d177f4ecb |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives |
IUPAC Name | (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C |
SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](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)CO)O)O)O)O)C)C)C |
InChI | InChI=1S/C34H52O9/c1-16-12-25(42-31(40)17(16)2)18(3)22-8-9-23-21-7-6-19-13-20(41-32-30(39)29(38)28(37)26(15-35)43-32)14-27(36)34(19,5)24(21)10-11-33(22,23)4/h6,18,20-30,32,35-39H,7-15H2,1-5H3/t18-,20+,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-/m0/s1 |
InChI Key | SOEBXBQCTCBBNC-VXIKNOHZSA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H52O9 |
Molecular Weight | 604.80 g/mol |
Exact Mass | 604.36113323 g/mol |
Topological Polar Surface Area (TPSA) | 146.00 Ų |
XlogP | 3.80 |
There are no found synonyms. |
![2D Structure of (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one 2D Structure of (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/e9a4f5a0-85d0-11ee-bcb6-5f88f0e8e013.jpg)
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 | 94.99% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.82% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.55% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.47% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.30% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.24% | 95.89% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.72% | 90.08% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 90.71% | 95.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.43% | 97.25% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.31% | 89.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.54% | 94.75% |
CHEMBL2581 | P07339 | Cathepsin D | 89.51% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.52% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.35% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.31% | 94.45% |
CHEMBL220 | P22303 | Acetylcholinesterase | 87.31% | 94.45% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.91% | 94.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.75% | 97.33% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.34% | 93.56% |
CHEMBL1871 | P10275 | Androgen Receptor | 83.91% | 96.43% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.84% | 99.23% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.58% | 95.89% |
CHEMBL5028 | O14672 | ADAM10 | 83.20% | 97.50% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.18% | 93.04% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.52% | 94.73% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.59% | 97.14% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.45% | 96.95% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.29% | 96.47% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.01% | 96.21% |
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.
Withania somnifera |
PubChem | 163022241 |
LOTUS | LTS0126586 |
wikiData | Q105256889 |