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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[(3S,8R,9S,10R,11S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d48f3476-31ed-486a-b0a0-b2663a5edd43
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[(3S,8R,9S,10R,11S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(CC(O1)C2CCC3(C4C(CC=C3C2)C5(CCC(C5(C(C4O)O)C)C(C)O)O)C)OC)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)O)OC
SMILES (Isomeric) C[C@@H]1[C@H]([C@H](C[C@@H](O1)[C@H]2CC[C@@]3([C@@H]4[C@@H](CC=C3C2)[C@]5(CC[C@@H]([C@]5(C([C@H]4O)O)C)[C@@H](C)O)O)C)OC)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O)OC
InChI InChI=1S/C48H80O19/c1-20(50)26-13-15-48(57)27-11-10-25-16-24(12-14-46(25,5)33(27)35(52)43(56)47(26,48)6)28-17-29(58-7)39(21(2)61-28)65-32-18-30(59-8)40(22(3)62-32)66-45-38(55)42(60-9)41(23(4)63-45)67-44-37(54)36(53)34(51)31(19-49)64-44/h10,20-24,26-45,49-57H,11-19H2,1-9H3/t20-,21-,22-,23-,24+,26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,43?,44+,45+,46+,47+,48+/m1/s1
InChI Key HMUVMTSJOQNAII-UYPPRYDFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H80O19
Molecular Weight 961.10 g/mol
Exact Mass 960.52938032 g/mol
Topological Polar Surface Area (TPSA) 274.00 Ų
XlogP -0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[(3S,8R,9S,10R,11S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.79% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.02% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.33% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.32% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.02% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.00% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.75% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.51% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 88.46% 95.93%
CHEMBL2581 P07339 Cathepsin D 87.91% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.88% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.36% 97.36%
CHEMBL2996 Q05655 Protein kinase C delta 86.03% 97.79%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.97% 92.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.03% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.81% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.30% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.75% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.61% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.52% 94.45%
CHEMBL4072 P07858 Cathepsin B 82.35% 93.67%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.14% 96.77%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.84% 92.86%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.80% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 80.68% 92.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.19% 95.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.14% 95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101210565
LOTUS LTS0054583
wikiData Q105030696