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Justicioside B

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 b37d0a0e-9b84-4380-80a4-d0e4e7d8c50e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(4aS,6aS,6aS,6bR,8aS,10S,12R,12aS,13R,14bS)-10,12,13-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(CCC2(CCC3(C(=CC(C4C3(CCC5C4(C(CC(C5(C)C)O)O)C)C)O)C2C1)C)COC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C
SMILES (Isomeric) C[C@@]12CC[C@@H]3[C@@]([C@H]1[C@@H](C=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)([C@@H](C[C@@H](C3(C)C)O)O)C
InChI InChI=1S/C48H80O19/c1-43(2)10-12-48(13-11-45(5)21(22(48)16-43)14-23(52)39-46(45,6)9-8-27-44(3,4)28(53)15-29(54)47(27,39)7)20-62-41-37(34(59)31(56)25(18-50)64-41)67-42-38(35(60)32(57)26(19-51)65-42)66-40-36(61)33(58)30(55)24(17-49)63-40/h14,22-42,49-61H,8-13,15-20H2,1-7H3/t22-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42-,45+,46+,47+,48+/m0/s1
InChI Key VDURSZKGTMOAHE-ZWOZAIDUSA-N
Popularity 0 references 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) 318.00 Ų
XlogP 0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Justicioside B

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 97.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.08% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.05% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.87% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.40% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.78% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.47% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.84% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.00% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 81.73% 97.79%
CHEMBL259 P32245 Melanocortin receptor 4 80.99% 95.38%

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.
Nicoteba betonica

Cross-Links

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PubChem 101357081
NPASS NPC134156
LOTUS LTS0273257
wikiData Q105284393