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Anguivioside A

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 762a12e2-8ff8-48d5-8490-6bf59f908b62
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6S,6'R,7S,8R,9S,12S,13R,16S)-6'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1O
SMILES (Isomeric) C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)O[C@H]1O
InChI InChI=1S/C45H72O17/c1-18-9-14-45(62-39(18)54)19(2)29-27(61-45)16-26-24-8-7-22-15-23(10-12-43(22,5)25(24)11-13-44(26,29)6)57-42-38(60-41-35(52)33(50)31(48)21(4)56-41)36(53)37(28(17-46)58-42)59-40-34(51)32(49)30(47)20(3)55-40/h7,18-21,23-42,46-54H,8-17H2,1-6H3/t18-,19+,20+,21+,23+,24-,25+,26+,27+,28-,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+/m1/s1
InChI Key LPZCNTXUCIGYQK-JAVAWAHBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H72O17
Molecular Weight 885.00 g/mol
Exact Mass 884.47695082 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 0.80

Synonyms

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(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-Hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6S,6'R,7S,8R,9S,12S,13R,16S)-6'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2D Structure

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2D Structure of Anguivioside A

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 98.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.57% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.74% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.40% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.04% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 89.90% 95.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.61% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.30% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.19% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.49% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.91% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.01% 86.33%
CHEMBL2581 P07339 Cathepsin D 83.61% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.33% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.54% 95.50%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.06% 86.00%
CHEMBL5028 O14672 ADAM10 80.71% 97.50%

Plants that contains it

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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.
Solanum anguivi

Cross-Links

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PubChem 10795761
LOTUS LTS0247710
wikiData Q105155428