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[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 7ed70101-5350-44d7-bc5f-e3901df77d71
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C73H118O40/c1-27-49(106-58-46(91)50(33(82)21-99-58)107-64-56(72(97,24-78)26-102-64)112-59-45(90)43(88)41(86)34(17-74)104-59)52(109-63-54(94)71(96,23-77)25-101-63)48(93)60(103-27)110-53-40(85)32(81)20-100-62(53)113-65(95)73-13-12-66(2,3)14-29(73)28-8-9-37-67(4)15-30(79)55(68(5,22-76)36(67)10-11-69(37,6)70(28,7)16-38(73)83)111-61-47(92)51(42(87)35(18-75)105-61)108-57-44(89)39(84)31(80)19-98-57/h8,27,29-64,74-94,96-97H,9-26H2,1-7H3/t27-,29-,30-,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43-,44+,45+,46+,47+,48+,49-,50-,51-,52-,53+,54-,55?,56-,57-,58-,59-,60-,61-,62-,63-,64-,67-,68-,69+,70+,71+,72+,73+/m0/s1
InChI Key IFKQKSXESFMPJK-WJDIPYOQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C73H118O40
Molecular Weight 1635.70 g/mol
Exact Mass 1634.7199385 g/mol
Topological Polar Surface Area (TPSA) 630.00 Ų
XlogP -7.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 98.80% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 98.54% 97.36%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.72% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.98% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.72% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.70% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.15% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.22% 94.45%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 91.01% 87.67%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.78% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.96% 94.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.88% 86.92%
CHEMBL226 P30542 Adenosine A1 receptor 89.77% 95.93%
CHEMBL4302 P08183 P-glycoprotein 1 89.56% 92.98%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.87% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.26% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.20% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.05% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.36% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.30% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.81% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.79% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.44% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 84.42% 94.75%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.36% 81.11%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.41% 92.78%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 83.29% 91.65%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.41% 97.86%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.94% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.08% 95.89%

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.
Eschenbachia blinii

Cross-Links

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PubChem 101117286
LOTUS LTS0132395
wikiData Q105112221