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[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,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 3c2ed8cb-a4a9-4fb0-9f70-9ed641c0ae90
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,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) CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC(=O)C56CCC(CC5C7=CCC8C(C7(CC6O)C)(CCC9C8(CC(C(C9(C)CO)OC1C(C(C(C(O1)CO)O)OC1C(C(C(CO1)O)O)O)O)O)C)C)(C)C)O)O)C)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](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H]([C@H](CO[C@H]4OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@H]8[C@]([C@@]7(C[C@H]6O)C)(CC[C@@H]9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)C)C)(C)C)O)O)C)O)O)O)O
InChI InChI=1S/C63H102O31/c1-23-35(71)39(75)42(78)53(86-23)90-47-30(69)21-84-52(44(47)80)89-46-24(2)87-54(43(79)40(46)76)92-49-37(73)29(68)20-85-56(49)94-57(82)63-14-13-58(3,4)15-26(63)25-9-10-33-59(5)16-27(66)50(60(6,22-65)32(59)11-12-61(33,7)62(25,8)17-34(63)70)93-55-45(81)48(38(74)31(18-64)88-55)91-51-41(77)36(72)28(67)19-83-51/h9,23-24,26-56,64-81H,10-22H2,1-8H3/t23-,24-,26-,27-,28+,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-,59-,60-,61+,62+,63+/m0/s1
InChI Key WTSBYZSFQOROLG-UZJQBYHDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C63H102O31
Molecular Weight 1355.50 g/mol
Exact Mass 1354.6405065 g/mol
Topological Polar Surface Area (TPSA) 492.00 Ų
XlogP -3.90

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,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,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 98.97% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 97.87% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.15% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.55% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.18% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.53% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.22% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.23% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.16% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.09% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.84% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.32% 95.17%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 86.17% 91.65%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 85.06% 87.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.96% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.90% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.60% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.04% 94.75%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.54% 92.78%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.30% 95.50%
CHEMBL5028 O14672 ADAM10 82.99% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.82% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.30% 91.24%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.73% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.72% 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 21574203
LOTUS LTS0070573
wikiData Q105312768