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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-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]icos-18-en-16-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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 c5cd909a-5707-4e46-a0be-beb054bb5262
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)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-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]icos-18-en-16-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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)O)OC7C(C(C(CO7)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)O[C@H]7[C@@H]([C@H]([C@@H](CO7)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/C50H82O22/c1-20(18-64-44-40(61)38(59)35(56)30(16-51)68-44)8-13-50(63)21(2)32-29(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)67-47-43(71-46-41(62)37(58)33(54)22(3)66-46)42(36(57)31(17-52)69-47)70-45-39(60)34(55)28(53)19-65-45/h6,20-22,24-47,51-63H,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-/m1/s1
InChI Key MPMJTPUDGSNZCJ-WDQAFMDJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H82O22
Molecular Weight 1035.20 g/mol
Exact Mass 1034.52977424 g/mol
Topological Polar Surface Area (TPSA) 346.00 Ų
XlogP -1.10

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)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-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]icos-18-en-16-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.98% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 98.81% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.75% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.18% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.72% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.33% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.64% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.01% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.40% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.62% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.49% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 87.68% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.27% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.04% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.81% 96.61%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.54% 92.86%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.48% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.32% 89.05%
CHEMBL1914 P06276 Butyrylcholinesterase 83.97% 95.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.54% 94.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.44% 94.08%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.86% 91.24%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.37% 92.88%
CHEMBL242 Q92731 Estrogen receptor beta 81.94% 98.35%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.54% 92.78%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.00% 96.90%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 80.76% 87.38%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.73% 98.46%
CHEMBL4581 P52732 Kinesin-like protein 1 80.70% 93.18%
CHEMBL5255 O00206 Toll-like receptor 4 80.21% 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.
Solanum lasiocarpum

Cross-Links

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PubChem 163034177
LOTUS LTS0130345
wikiData Q105169600