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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8S,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,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]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-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 b8bc7f4c-90d2-4959-ad92-5676650e7f76
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8S,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,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]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)C)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)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)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/C51H84O23/c1-20(19-66-45-39(61)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-40(62)36(58)33(55)22(3)67-46)42(64)43(31(18-54)71-48)72-47-41(63)38(60)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,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-,49+,50+,51-/m1/s1
InChI Key RPYHJEFMMXMMHG-YEOAQGOPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H84O23
Molecular Weight 1065.20 g/mol
Exact Mass 1064.54033892 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP -1.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8S,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,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]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.74% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.63% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 98.10% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.46% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.63% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.67% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.44% 89.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.41% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.26% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.85% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.37% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.29% 95.89%
CHEMBL2581 P07339 Cathepsin D 89.25% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.34% 96.61%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.91% 92.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.48% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 85.79% 94.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.34% 97.29%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.90% 98.05%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.58% 98.46%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.16% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.86% 100.00%
CHEMBL242 Q92731 Estrogen receptor beta 82.10% 98.35%
CHEMBL2996 Q05655 Protein kinase C delta 81.98% 97.79%
CHEMBL1914 P06276 Butyrylcholinesterase 81.92% 95.00%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 81.91% 87.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.78% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.48% 91.71%
CHEMBL3401 O75469 Pregnane X receptor 80.93% 94.73%
CHEMBL4581 P52732 Kinesin-like protein 1 80.77% 93.18%
CHEMBL5255 O00206 Toll-like receptor 4 80.27% 92.50%

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.
Allium nutans

Cross-Links

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PubChem 163016606
LOTUS LTS0083081
wikiData Q105243142