N-[(2R,3R,4R,5S,6R)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[[(1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]oxan-3-yl]acetamide

Details

• Internal ID: ab343d45-ba19-4ffc-8daa-1a33736d766f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[[(1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]oxan-3-yl]acetamide
• SMILES (Canonical): CC(=O)NC1C(C(C(OC1OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CC(C67C5CC(C(C6)OC7=O)(C)C)O)C)C)C)COC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)O)O
• SMILES (Isomeric): CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(C[C@H]([C@]67[C@H]5CC([C@H](C6)OC7=O)(C)C)O)C)C)C)CO[C@@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O
• InChI: InChI=1S/C48H75NO17/c1-21(50)49-32-36(57)35(56)26(20-62-41-38(34(55)25(52)19-61-41)66-40-37(58)33(54)24(51)18-60-40)63-39(32)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-22-23-15-43(2,3)31-17-48(23,42(59)65-31)29(53)16-47(22,46)8/h9,23-41,51-58H,10-20H2,1-8H3,(H,49,50)/t23-,24+,25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41+,45-,46+,47+,48+/m0/s1
• InChI Key: HCPJVMUCDGEUPL-XSAUIWSVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₅NO₁₇
• Molecular Weight: 938.10 g/mol
• Exact Mass: 937.50349992 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 0.60

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	98.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.68%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.73%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.80%	94.45%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	89.10%	95.71%
CHEMBL5255	O00206	Toll-like receptor 4	89.04%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.88%	97.36%
CHEMBL5957	P21589	5'-nucleotidase	87.86%	97.78%
CHEMBL1871	P10275	Androgen Receptor	87.48%	96.43%
CHEMBL1937	Q92769	Histone deacetylase 2	86.21%	94.75%
CHEMBL5028	O14672	ADAM10	86.05%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.02%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.01%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.97%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.82%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.30%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.42%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.23%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.79%	97.28%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.75%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.26%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.04%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	82.02%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.88%	92.62%
CHEMBL2581	P07339	Cathepsin D	81.17%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	80.79%	95.93%

Plants that contains it

• Albizia procera

Cross-Links

• PubChem: 162972071
• LOTUS: LTS0199304
• wikiData: Q105025908