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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 ac7b360a-e933-4de4-b2cc-8b25d007ba12
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)CO)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5([C@H](C[C@]43C)O)CO)(C)C)C)(C)C)O[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
InChI InChI=1S/C42H68O13/c1-37(2)14-15-42(20-45)22(16-37)21-8-9-26-39(5)12-11-28(38(3,4)25(39)10-13-40(26,6)41(21,7)17-27(42)46)54-36-34(32(50)30(48)24(19-44)53-36)55-35-33(51)31(49)29(47)23(18-43)52-35/h8-9,23-36,43-51H,10-20H2,1-7H3/t23-,24-,25+,26-,27+,28+,29-,30+,31+,32+,33-,34-,35+,36+,39+,40-,41-,42-/m1/s1
InChI Key PTQNOJIONZKDPD-CKSIJABNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O13
Molecular Weight 781.00 g/mol
Exact Mass 780.46599222 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 3.30

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,6R)-2-[[(3S,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.60% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.74% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.72% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.69% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.31% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 86.47% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.89% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 83.90% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.89% 95.50%
CHEMBL2581 P07339 Cathepsin D 82.79% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.32% 96.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.99% 97.25%
CHEMBL1871 P10275 Androgen Receptor 80.96% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.63% 95.56%

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.
Corchorus aestuans

Cross-Links

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PubChem 163062956
LOTUS LTS0030353
wikiData Q105214834