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[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (3S,5R,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate

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 60f0c940-6857-47dc-af06-b59e1e38997c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (3S,5R,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
SMILES (Canonical) CC(CCC(C)(C(C)(C)C)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)C)C)C(=O)OC7C(C(C(CO7)O)O)O
SMILES (Isomeric) C[C@H](CC[C@](C)(C(C)(C)C)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O
InChI InChI=1S/C51H85NO18/c1-24(13-19-50(10,64)46(3,4)5)26-15-20-51(45(63)70-43-40(62)35(57)29(56)23-65-43)28-11-12-32-47(6,7)33(16-17-48(32,8)27(28)14-18-49(26,51)9)68-44-41(39(61)37(59)31(22-54)67-44)69-42-34(52-25(2)55)38(60)36(58)30(21-53)66-42/h24,26,29-44,53-54,56-62,64H,11-23H2,1-10H3,(H,52,55)/t24-,26-,29-,30-,31-,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42+,43+,44+,48-,49-,50-,51+/m1/s1
InChI Key WESGKDKHWVLOMM-IRJXKVRISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H85NO18
Molecular Weight 1000.20 g/mol
Exact Mass 999.57666486 g/mol
Topological Polar Surface Area (TPSA) 304.00 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,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (3S,5R,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate

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 99.14% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.24% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.70% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.70% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.87% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.61% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.29% 91.24%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.10% 95.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.95% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.93% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.79% 94.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.82% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.30% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.20% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.63% 99.17%
CHEMBL5028 O14672 ADAM10 88.11% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.92% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.57% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.54% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 87.27% 92.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 87.03% 92.78%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.89% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.56% 89.50%
CHEMBL2996 Q05655 Protein kinase C delta 86.52% 97.79%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.25% 96.90%
CHEMBL220 P22303 Acetylcholinesterase 86.14% 94.45%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.00% 98.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.48% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 85.03% 95.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.80% 96.47%
CHEMBL4040 P28482 MAP kinase ERK2 83.39% 83.82%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.04% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.91% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.80% 82.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.54% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.31% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.38% 94.73%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.14% 98.75%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.63% 95.58%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162907142
LOTUS LTS0222490
wikiData Q105303450