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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(1R,2S,4S,6S,7S,8R,9S,12S,13R,16S,18S,19S)-6,16-dihydroxy-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]icosan-19-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-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 77623da7-f6fe-4ee6-b6aa-e3fe10c45e37
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,5R,6R)-2-[[(1R,2S,4S,6S,7S,8R,9S,12S,13R,16S,18S,19S)-6,16-dihydroxy-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]icosan-19-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)O)C)OC6C(C(C(C(O6)C)O)OC7C(C(C(C(O7)C)O)O)O)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(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)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/C45H76O18/c1-18(17-57-40-36(53)35(52)33(50)29(16-46)61-40)7-12-45(56)19(2)30-28(63-45)15-25-23-14-27(26-13-22(47)8-10-43(26,5)24(23)9-11-44(25,30)6)60-42-38(55)39(32(49)21(4)59-42)62-41-37(54)34(51)31(48)20(3)58-41/h18-42,46-56H,7-17H2,1-6H3/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-/m0/s1
InChI Key YZMXYCYONPBBDJ-KIXUDGOOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H76O18
Molecular Weight 905.10 g/mol
Exact Mass 904.50316557 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 0.40

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,5R,6R)-2-[[(1R,2S,4S,6S,7S,8R,9S,12S,13R,16S,18S,19S)-6,16-dihydroxy-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]icosan-19-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.13% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.10% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.27% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 94.17% 95.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.71% 92.86%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 92.84% 92.78%
CHEMBL221 P23219 Cyclooxygenase-1 91.88% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.60% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.01% 92.88%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 90.79% 95.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.73% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.69% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.16% 96.21%
CHEMBL242 Q92731 Estrogen receptor beta 89.05% 98.35%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.81% 97.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.59% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 88.18% 98.10%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 87.66% 97.86%
CHEMBL204 P00734 Thrombin 87.53% 96.01%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.08% 95.89%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 86.66% 98.46%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.36% 97.29%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.53% 89.05%
CHEMBL233 P35372 Mu opioid receptor 85.37% 97.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.28% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.19% 89.00%
CHEMBL4581 P52732 Kinesin-like protein 1 84.93% 93.18%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.77% 98.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.44% 86.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.24% 95.71%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.18% 95.58%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.24% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.19% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 83.05% 92.98%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.87% 91.03%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 82.46% 87.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.31% 89.50%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 81.67% 96.67%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.46% 92.32%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.36% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.83% 92.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.42% 97.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.10% 96.47%

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.
Solanum torvum

Cross-Links

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PubChem 162939635
LOTUS LTS0092424
wikiData Q105369333