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[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 57285d65-b494-423b-ad1a-bdd573ebe1d3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)C)O)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C71H116O34/c1-26-38(74)43(79)49(85)59(94-26)102-55-31(22-72)97-58(53(89)47(55)83)92-24-33-41(77)46(82)52(88)63(99-33)105-65(91)71-19-17-66(4,5)21-30(71)29-11-12-36-68(8)15-14-37(67(6,7)35(68)13-16-70(36,10)69(29,9)18-20-71)101-64-57(104-61-51(87)45(81)40(76)28(3)96-61)42(78)34(25-93-64)100-62-54(90)48(84)56(32(23-73)98-62)103-60-50(86)44(80)39(75)27(2)95-60/h11,26-28,30-64,72-90H,12-25H2,1-10H3/t26-,27-,28-,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-,68-,69+,70+,71-/m0/s1
InChI Key XZXRGWVOZPSOKR-RJBNPWJGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C71H116O34
Molecular Weight 1513.70 g/mol
Exact Mass 1512.7348008 g/mol
Topological Polar Surface Area (TPSA) 531.00 Ų
XlogP -4.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 98.81% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.69% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.73% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.61% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.09% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.32% 90.17%
CHEMBL2581 P07339 Cathepsin D 91.01% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.75% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.12% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.39% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.28% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.13% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.05% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.96% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.01% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 83.87% 92.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.18% 86.92%
CHEMBL5028 O14672 ADAM10 82.10% 97.50%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 81.49% 83.57%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.43% 97.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.32% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.65% 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.
Hedera pastuchovii

Cross-Links

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PubChem 101358458
LOTUS LTS0162749
wikiData Q105345247