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(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,7S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7-(hydroxymethyl)-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-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 97b8052c-0cff-479b-a468-42d8eabac450
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,7S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7-(hydroxymethyl)-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(CCC(C(C)(C)OC1C(C(C(C(O1)CO)O)O)O)O)C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)O)C)C)O
SMILES (Isomeric) C[C@H](CC[C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O
InChI InChI=1S/C42H72O15/c1-20(7-10-26(47)37(2,3)57-36-34(53)32(51)30(49)23(17-44)55-36)28-21(46)15-40(6)25-9-8-24-38(4,19-45)27(56-35-33(52)31(50)29(48)22(16-43)54-35)11-12-41(24)18-42(25,41)14-13-39(28,40)5/h20-36,43-53H,7-19H2,1-6H3/t20-,21+,22-,23-,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,38-,39-,40+,41-,42-/m1/s1
InChI Key XAOHNGUGMJYNHS-VARYQROYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O15
Molecular Weight 817.00 g/mol
Exact Mass 816.48712159 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP 1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,7S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7-(hydroxymethyl)-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.56% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.11% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.63% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.22% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.65% 95.58%
CHEMBL220 P22303 Acetylcholinesterase 94.34% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.88% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.83% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.55% 92.88%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 91.60% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.78% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.41% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.76% 96.21%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.16% 98.05%
CHEMBL237 P41145 Kappa opioid receptor 87.83% 98.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.80% 97.14%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.77% 97.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.77% 82.50%
CHEMBL1937 Q92769 Histone deacetylase 2 87.67% 94.75%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.16% 92.86%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.10% 91.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.09% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.91% 85.14%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 85.24% 95.42%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.21% 91.03%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 84.96% 92.50%
CHEMBL2996 Q05655 Protein kinase C delta 84.60% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.59% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.55% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.47% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.84% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.69% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.51% 91.07%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.45% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.35% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.29% 95.50%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.24% 99.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.21% 96.47%
CHEMBL259 P32245 Melanocortin receptor 4 81.09% 95.38%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.77% 97.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.51% 82.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.49% 96.77%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.28% 95.83%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.25% 97.29%

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.
Thalictrum fortunei

Cross-Links

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PubChem 102522613
LOTUS LTS0082207
wikiData Q105324024