Odorobioside G

Details

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Internal ID 3eebb129-4d3b-4146-bae8-251a7ae3201f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1
InChI Key LBCSKUSUYQVKDB-FEFGAQLCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O13
Molecular Weight 696.80 g/mol
Exact Mass 696.37209184 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 0.50

Synonyms

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560-70-3
DTXSID501346882

2D Structure

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2D Structure of Odorobioside G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 99.01% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.69% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.06% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.89% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.47% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.02% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.34% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.10% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.41% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.70% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.41% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.25% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.23% 97.25%
CHEMBL2581 P07339 Cathepsin D 85.91% 98.95%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.38% 81.11%
CHEMBL226 P30542 Adenosine A1 receptor 84.47% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.22% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.90% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.60% 92.50%
CHEMBL1871 P10275 Androgen Receptor 81.84% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.36% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.80% 96.21%

Cross-Links

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PubChem 12313683
NPASS NPC115721
LOTUS LTS0235240
wikiData Q104391763