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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-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-16-yl]oxy]oxan-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 30d0c579-060f-4f6f-8331-d50a21f37ee5
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)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-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-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)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]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)C)O)O)O)C)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/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h19-42,46-56H,6-18H2,1-5H3/t19-,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 FQMSOJMRNXFKPU-FUWDOSHBSA-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 1.20

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)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-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-16-yl]oxy]oxan-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 98.00% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.62% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.14% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.27% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.23% 98.05%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.91% 96.21%
CHEMBL226 P30542 Adenosine A1 receptor 92.56% 95.93%
CHEMBL237 P41145 Kappa opioid receptor 92.55% 98.10%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.60% 96.61%
CHEMBL233 P35372 Mu opioid receptor 91.17% 97.93%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 90.87% 95.36%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.49% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.42% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.60% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.07% 95.89%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 88.70% 98.46%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.63% 97.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.84% 97.25%
CHEMBL4302 P08183 P-glycoprotein 1 86.72% 92.98%
CHEMBL4581 P52732 Kinesin-like protein 1 86.65% 93.18%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 86.54% 97.86%
CHEMBL206 P03372 Estrogen receptor alpha 86.37% 97.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.03% 89.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.89% 95.58%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.74% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.66% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 85.01% 97.79%
CHEMBL220 P22303 Acetylcholinesterase 84.57% 94.45%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.19% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.16% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.15% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.78% 95.50%
CHEMBL333 P08253 Matrix metalloproteinase-2 82.57% 96.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.43% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.24% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.86% 100.00%
CHEMBL242 Q92731 Estrogen receptor beta 81.28% 98.35%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.92% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.89% 92.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.53% 92.78%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 80.31% 96.67%
CHEMBL204 P00734 Thrombin 80.00% 96.01%

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.
Nicotiana tabacum

Cross-Links

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PubChem 162997563
LOTUS LTS0144253
wikiData Q104999718