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(2R,3R,4R,5R,6S)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

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 553737f9-da76-4f33-9e3a-9e6728d2e20e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4R,5R,6S)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
InChI InChI=1S/C51H84O22/c1-20(18-65-46-41(61)38(58)35(55)30(17-52)70-46)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)69-48-43(63)39(59)44(72-47-42(62)37(57)34(54)23(4)68-47)31(71-48)19-66-45-40(60)36(56)33(53)22(3)67-45/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21-,22-,23-,25-,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+/m0/s1
InChI Key ZUZJYISOMSTILM-CGTXDMDKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H84O22
Molecular Weight 1049.20 g/mol
Exact Mass 1048.54542430 g/mol
Topological Polar Surface Area (TPSA) 346.00 Ų
XlogP -1.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4R,5R,6S)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

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 98.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.73% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.57% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.48% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.97% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.79% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.55% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.42% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.38% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.86% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.29% 93.56%
CHEMBL2581 P07339 Cathepsin D 89.34% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.79% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.69% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.60% 86.33%
CHEMBL4581 P52732 Kinesin-like protein 1 86.62% 93.18%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.86% 92.86%
CHEMBL2996 Q05655 Protein kinase C delta 84.81% 97.79%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.75% 98.46%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.12% 98.05%
CHEMBL1937 Q92769 Histone deacetylase 2 82.82% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.74% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.72% 100.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.71% 86.00%
CHEMBL242 Q92731 Estrogen receptor beta 82.29% 98.35%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.14% 96.90%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 81.91% 87.38%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.89% 93.04%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.56% 95.50%
CHEMBL1871 P10275 Androgen Receptor 81.46% 96.43%
CHEMBL5255 O00206 Toll-like receptor 4 81.45% 92.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.92% 92.32%
CHEMBL3401 O75469 Pregnane X receptor 80.46% 94.73%
CHEMBL1914 P06276 Butyrylcholinesterase 80.29% 95.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.11% 94.08%

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.
Asparagus adscendens

Cross-Links

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PubChem 162928668
LOTUS LTS0054021
wikiData Q105384187