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[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,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,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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 e372067e-073f-4370-bef1-5d1b3067e4b2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,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,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)O)C)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]6CC[C@@H]7[C@]8(CC[C@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O)C)C(=C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C48H78O17/c1-21(2)23-11-16-48(18-17-46(7)24(30(23)48)9-10-28-45(6)14-13-29(50)44(4,5)27(45)12-15-47(28,46)8)43(59)65-42-37(57)34(54)32(52)26(63-42)20-60-40-38(58)35(55)39(25(19-49)62-40)64-41-36(56)33(53)31(51)22(3)61-41/h22-42,49-58H,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-,45-,46+,47+,48-/m0/s1
InChI Key KRJGIYUSEZHRFC-KGDMGZDYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O17
Molecular Weight 927.10 g/mol
Exact Mass 926.52390102 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 2.60

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,4S,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,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.39% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.30% 91.11%
CHEMBL233 P35372 Mu opioid receptor 95.57% 97.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.70% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 92.10% 95.93%
CHEMBL2581 P07339 Cathepsin D 92.09% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.61% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.59% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.87% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.60% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.17% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.10% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 87.11% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.91% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.86% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.66% 92.86%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.21% 96.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.00% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.88% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.88% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.99% 89.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.87% 89.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 84.82% 96.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.39% 97.33%
CHEMBL340 P08684 Cytochrome P450 3A4 84.20% 91.19%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.02% 97.86%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.63% 94.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.43% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.42% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.36% 95.83%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.21% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 82.59% 98.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.62% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.46% 92.32%
CHEMBL5028 O14672 ADAM10 80.40% 97.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.13% 82.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.08% 93.04%

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

Cross-Links

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PubChem 162974217
LOTUS LTS0143982
wikiData Q105145040