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Abrisaponin Ca

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 5f7e15c5-294b-4734-a56c-1e6217cf6c8c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9,10-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC([C@H]([C@H]8O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
InChI InChI=1S/C48H78O18/c1-20-27(50)29(52)33(56)40(61-20)65-35-30(53)28(51)23(19-49)62-41(35)66-36-32(55)31(54)34(39(59)60)64-42(36)63-26-13-14-46(7)24(44(26,4)5)12-15-48(9)25(46)11-10-21-22-18-43(2,3)37(57)38(58)45(22,6)16-17-47(21,48)8/h10,20,22-38,40-42,49-58H,11-19H2,1-9H3,(H,59,60)/t20-,22-,23+,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34-,35+,36+,37-,38+,40-,41-,42+,45+,46-,47+,48+/m0/s1
InChI Key UBIHLMUFNHVLEY-WPMIPCGXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O18
Molecular Weight 943.10 g/mol
Exact Mass 942.51881563 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 2.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Abrisaponin Ca

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 97.52% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.57% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.03% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.86% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.71% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.09% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 87.51% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.40% 86.33%
CHEMBL2581 P07339 Cathepsin D 86.22% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.02% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.28% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.26% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.13% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.03% 92.50%

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.
Abrus melanospermus subsp. melanospermus

Cross-Links

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PubChem 10677318
NPASS NPC136367