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(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1R,2S,3R,4R,8S,9S,12S,13R,16S)-3-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]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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 343a73c7-b8bc-4d0a-acae-18abc2f25c43
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1R,2S,3R,4R,8S,9S,12S,13R,16S)-3-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]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)C(C8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)O)C)C)CO)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)[C@H]([C@H]8[C@@H]7C(=C(O8)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O)C)C)CO)O)O)O
InChI InChI=1S/C51H82O22/c1-19(18-65-46-39(61)38(60)34(56)28(16-52)70-46)7-10-27-20(2)30-44(69-27)35(57)31-25-9-8-23-15-24(11-13-50(23,5)26(25)12-14-51(30,31)6)68-49-45(73-48-41(63)37(59)33(55)22(4)67-48)42(64)43(29(17-53)71-49)72-47-40(62)36(58)32(54)21(3)66-47/h8,19,21-22,24-26,28-49,52-64H,7,9-18H2,1-6H3/t19-,21+,22+,24+,25-,26+,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 MRHTVOYNFHEINX-KGCHMFBISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82O22
Molecular Weight 1047.20 g/mol
Exact Mass 1046.52977424 g/mol
Topological Polar Surface Area (TPSA) 346.00 Ų
XlogP -2.00

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,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1R,2S,3R,4R,8S,9S,12S,13R,16S)-3-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]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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 97.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.39% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.07% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 95.47% 95.93%
CHEMBL2581 P07339 Cathepsin D 95.04% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 94.64% 94.75%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.88% 89.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.02% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.01% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.98% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.93% 93.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.38% 97.36%
CHEMBL325 Q13547 Histone deacetylase 1 90.04% 95.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.01% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.70% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.39% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.62% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.26% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.15% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.22% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.60% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.59% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 85.43% 98.10%
CHEMBL233 P35372 Mu opioid receptor 83.95% 97.93%
CHEMBL3401 O75469 Pregnane X receptor 83.23% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 82.54% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.24% 100.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.67% 98.46%
CHEMBL4581 P52732 Kinesin-like protein 1 81.37% 93.18%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.26% 96.37%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.95% 96.47%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.91% 85.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.54% 98.05%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.53% 91.65%
CHEMBL5028 O14672 ADAM10 80.12% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.03% 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.
Smilax china

Cross-Links

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PubChem 163002099
LOTUS LTS0163885
wikiData Q105170584