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(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,10-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-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 e49105a6-b861-434f-b7d6-76d3a527d792
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,10-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(C(CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)O[C@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
InChI InChI=1S/C45H76O20/c1-18(17-59-40-37(56)34(53)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-42-39(36(55)33(52)28(16-48)63-42)64-41-38(57)35(54)32(51)27(15-47)62-41/h18-42,46-58H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24+,25+,26-,27-,28-,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44-,45+/m1/s1
InChI Key OECBZCPEYQGOIL-QTVFWUQZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H76O20
Molecular Weight 937.10 g/mol
Exact Mass 936.49299481 g/mol
Topological Polar Surface Area (TPSA) 328.00 Ų
XlogP -0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,10-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-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 97.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.47% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.54% 92.86%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.45% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.42% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.66% 98.05%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.22% 89.05%
CHEMBL233 P35372 Mu opioid receptor 92.57% 97.93%
CHEMBL226 P30542 Adenosine A1 receptor 92.40% 95.93%
CHEMBL237 P41145 Kappa opioid receptor 91.78% 98.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.30% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.66% 96.61%
CHEMBL220 P22303 Acetylcholinesterase 90.48% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.37% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.23% 100.00%
CHEMBL206 P03372 Estrogen receptor alpha 89.76% 97.64%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 88.22% 95.36%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.20% 96.47%
CHEMBL4581 P52732 Kinesin-like protein 1 87.46% 93.18%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.06% 97.29%
CHEMBL2996 Q05655 Protein kinase C delta 87.00% 97.79%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.71% 98.46%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.39% 97.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.11% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.41% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.11% 93.56%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.01% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.57% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.08% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.65% 92.94%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.52% 97.50%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.20% 97.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.18% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.94% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.41% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.40% 96.77%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.37% 95.58%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.18% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.95% 86.33%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.93% 96.31%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.71% 82.50%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 80.04% 87.38%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.04% 92.32%

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.
Yucca gigantea

Cross-Links

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PubChem 162913678
LOTUS LTS0169999
wikiData Q105190179