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(2R,3S,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-2-[[(3S,4S,4aR,6aR,6bS,8S,8aR,9R,12aS,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-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 4c390e02-5c68-4742-ba3c-f12f8dc3383a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2R,3S,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-2-[[(3S,4S,4aR,6aR,6bS,8S,8aR,9R,12aS,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3CC=C5C4(CC(C6(C5CC(CC6O)(C)C)C)O)C)C)C)OC7C(C(C(C(O7)CO)O)O)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]([C@@]2(C)CO)CC[C@@]4([C@@H]3CC=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC(C[C@H]6O)(C)C)C)O)C)C)C)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)O
InChI InChI=1S/C42H70O13/c1-20-29(47)32(50)34(55-35-33(51)31(49)30(48)23(18-43)53-35)36(52-20)54-28-12-13-38(4)24(39(28,5)19-44)11-14-40(6)25(38)10-9-21-22-15-37(2,3)16-26(45)42(22,8)27(46)17-41(21,40)7/h9,20,22-36,43-51H,10-19H2,1-8H3/t20-,22-,23-,24+,25+,26+,27-,28-,29-,30-,31+,32+,33-,34+,35+,36-,38-,39+,40+,41+,42+/m0/s1
InChI Key QLMREUCQBUANIZ-MTAGCKOGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70O13
Molecular Weight 783.00 g/mol
Exact Mass 782.48164228 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 2.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-2-[[(3S,4S,4aR,6aR,6bS,8S,8aR,9R,12aS,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-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
CHEMBL3714130 P46095 G-protein coupled receptor 6 97.65% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.52% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.91% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.27% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.48% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.57% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.24% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.03% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.31% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 83.40% 94.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.97% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.84% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.97% 89.00%

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.
Spartium junceum

Cross-Links

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PubChem 162949569
LOTUS LTS0157722
wikiData Q105223660