CID 24879109

Details

• Internal ID: 31b833ab-9f88-4d5f-81b9-4d6725534f89
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 1-(3-carboxypropyl)-5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-3-carboxylic acid
• SMILES (Canonical): COC(=O)C1=COC(C(C1C=CC2=CC(=C[N+](=C2)CCCC(=O)O)C(=O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): COC(=O)C1=CO[C@H]([C@@H]([C@@H]1/C=C/C2=CC(=C[N+](=C2)CCCC(=O)O)C(=O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• InChI: InChI=1S/C27H33NO13/c1-3-16-17(7-6-14-9-15(24(35)36)11-28(10-14)8-4-5-20(30)31)18(25(37)38-2)13-39-26(16)41-27-23(34)22(33)21(32)19(12-29)40-27/h3,6-7,9-11,13,16-17,19,21-23,26-27,29,32-34H,1,4-5,8,12H2,2H3,(H-,30,31,35,36)/p+1/b7-6+/t16-,17+,19-,21-,22+,23-,26+,27+/m1/s1
• InChI Key: DRYLFSKCXKHLKH-XBRJNPSZSA-O
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₄NO₁₃+
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.20301514 g/mol
• Topological Polar Surface Area (TPSA): 213.00 Ų
• XlogP: -0.40

Synonyms

• 1-(3-carboxypropyl)-5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-3-carboxylic acid

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	96.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.02%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.80%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	93.04%	94.73%
CHEMBL220	P22303	Acetylcholinesterase	92.78%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.69%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.16%	83.57%
CHEMBL2581	P07339	Cathepsin D	87.85%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	85.65%	92.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.57%	89.34%
CHEMBL4040	P28482	MAP kinase ERK2	82.87%	83.82%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.84%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.20%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	81.14%	91.49%

Plants that contains it

• Lonicera japonica

Cross-Links

• PubChem: 24879109
• LOTUS: LTS0078530
• wikiData: Q104987712