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(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)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 e21b40fe-b0a0-4908-9f5e-1f82cb4075fe
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C63H104O32/c1-22-8-13-63(82-21-22)23(2)36-30(95-63)15-29-27-7-6-25-14-26(9-11-61(25,4)28(27)10-12-62(29,36)5)84-60-54(94-59-49(81)53(40(72)33(18-66)87-59)92-56-45(77)42(74)38(70)31(16-64)85-56)47(79)51(35(20-68)89-60)91-58-48(80)52(39(71)32(17-65)86-58)93-57-46(78)43(75)50(34(19-67)88-57)90-55-44(76)41(73)37(69)24(3)83-55/h22-60,64-81H,6-21H2,1-5H3/t22-,23+,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-,51+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61+,62+,63-/m1/s1
InChI Key WCLFMFFXQNKDQA-PVOHRJFLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C63H104O32
Molecular Weight 1373.50 g/mol
Exact Mass 1372.6510711 g/mol
Topological Polar Surface Area (TPSA) 493.00 Ų
XlogP -3.70

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,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)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 98.14% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.41% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.33% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 94.60% 98.10%
CHEMBL233 P35372 Mu opioid receptor 93.63% 97.93%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 92.98% 97.31%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.13% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.61% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.52% 89.05%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 91.04% 97.86%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.44% 92.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.20% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 89.16% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.15% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.33% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.08% 97.25%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.29% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 86.90% 92.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.72% 95.58%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.47% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.21% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.92% 96.21%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.32% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.18% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.65% 93.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.63% 86.33%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.27% 98.99%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.17% 91.24%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.96% 96.38%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.54% 97.29%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.12% 95.36%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 81.35% 96.67%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.43% 86.92%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.39% 96.77%

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.
Melampodium leucanthum

Cross-Links

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PubChem 162876756
LOTUS LTS0222700
wikiData Q105223783