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(2R)-N-[(2S,6S)-6-[(3S,5R,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-2-methylbutanamide

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 d5c39a2c-fe7d-4b18-ac8d-dbcb36dc0557
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2R)-N-[(2S,6S)-6-[(3S,5R,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-2-methylbutanamide
SMILES (Canonical) CCC(C)C(=O)NCC(C)CCC(=O)C(C)C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)O)C)C)O
SMILES (Isomeric) CC[C@@H](C)C(=O)NC[C@@H](C)CCC(=O)[C@@H](C)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)C)C)O
InChI InChI=1S/C44H75NO13/c1-8-22(3)40(54)45-19-21(2)9-12-30(47)23(4)33-31(48)18-29-27-11-10-25-17-26(13-15-43(25,6)28(27)14-16-44(29,33)7)56-42-38(53)36(51)39(32(20-46)57-42)58-41-37(52)35(50)34(49)24(5)55-41/h21-29,31-39,41-42,46,48-53H,8-20H2,1-7H3,(H,45,54)/t21-,22+,23+,24-,25+,26-,27+,28-,29-,31+,32+,33-,34-,35+,36-,37+,38+,39+,41-,42+,43-,44-/m0/s1
InChI Key STDPTONWBYPZDQ-LDCALCKLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H75NO13
Molecular Weight 826.10 g/mol
Exact Mass 825.52384145 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 3.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-N-[(2S,6S)-6-[(3S,5R,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-2-methylbutanamide

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 99.06% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.01% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 97.24% 95.58%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.95% 98.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.88% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.29% 97.25%
CHEMBL220 P22303 Acetylcholinesterase 94.18% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.87% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.61% 98.95%
CHEMBL233 P35372 Mu opioid receptor 93.45% 97.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.30% 96.21%
CHEMBL237 P41145 Kappa opioid receptor 93.08% 98.10%
CHEMBL226 P30542 Adenosine A1 receptor 92.65% 95.93%
CHEMBL1914 P06276 Butyrylcholinesterase 92.24% 95.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.90% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.41% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.08% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.88% 96.77%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 89.54% 97.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.24% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.86% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.63% 89.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 88.37% 82.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 88.27% 95.36%
CHEMBL5255 O00206 Toll-like receptor 4 87.54% 92.50%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 87.52% 99.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.15% 97.29%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.79% 98.46%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.39% 96.90%
CHEMBL2514 O95665 Neurotensin receptor 2 85.11% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.79% 93.56%
CHEMBL5028 O14672 ADAM10 84.52% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.43% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.04% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.93% 90.71%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.80% 89.05%
CHEMBL1075317 P61964 WD repeat-containing protein 5 83.52% 96.33%
CHEMBL236 P41143 Delta opioid receptor 83.45% 99.35%
CHEMBL202 P00374 Dihydrofolate reductase 83.30% 89.92%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.46% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.90% 100.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.96% 97.86%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.27% 96.47%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.01% 92.86%

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 abutiloides

Cross-Links

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PubChem 163067532
LOTUS LTS0186583
wikiData Q105260174