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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] (1R,3aS,5aR,5bR,7aR,9R,11aS,11bR,12R,13aR,13bR)-12-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-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 dfdc4e6b-2a9c-45c2-a99b-86da81396ad7
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] (1R,3aS,5aR,5bR,7aR,9R,11aS,11bR,12R,13aR,13bR)-12-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CC(C7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(C(O9)CO)O)O)O)C)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@H]([C@@H]4[C@H]6C[C@H]([C@@H]7[C@]8(CC[C@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O)C(=C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C54H88O23/c1-21(2)23-9-14-54(49(69)77-48-41(67)37(63)34(60)28(74-48)20-70-45-42(68)38(64)43(27(19-56)73-45)76-46-39(65)35(61)32(58)22(3)71-46)16-15-52(7)24(31(23)54)17-25(57)44-51(6)12-11-30(50(4,5)29(51)10-13-53(44,52)8)75-47-40(66)36(62)33(59)26(18-55)72-47/h22-48,55-68H,1,9-20H2,2-8H3/t22-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53+,54-/m0/s1
InChI Key JVOIMQGIODZVSL-SFDJKRGLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H88O23
Molecular Weight 1105.30 g/mol
Exact Mass 1104.57163905 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP -0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-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] (1R,3aS,5aR,5bR,7aR,9R,11aS,11bR,12R,13aR,13bR)-12-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-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 98.79% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.23% 97.25%
CHEMBL233 P35372 Mu opioid receptor 93.75% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.51% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.75% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.04% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 91.31% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.19% 91.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.12% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.77% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.61% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.60% 92.94%
CHEMBL5255 O00206 Toll-like receptor 4 88.01% 92.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.90% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.51% 100.00%
CHEMBL2581 P07339 Cathepsin D 87.11% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.46% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.25% 97.33%
CHEMBL2996 Q05655 Protein kinase C delta 86.18% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 85.69% 91.19%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.72% 95.83%
CHEMBL1871 P10275 Androgen Receptor 84.25% 96.43%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.10% 93.04%
CHEMBL1914 P06276 Butyrylcholinesterase 84.05% 95.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.02% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.01% 96.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.87% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.13% 94.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.16% 82.50%
CHEMBL5028 O14672 ADAM10 81.53% 97.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.19% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.54% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.32% 92.86%

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.
Eleutherococcus nodiflorus
Eleutherococcus senticosus

Cross-Links

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PubChem 10796251
LOTUS LTS0198071
wikiData Q105135867