5-chloro-2-(4-(2-(2-hydroxyethoxy)ethyl)piperazin-1-yl)-N-(6-(3-methoxybenzamido)pyridin-3-yl)isonicotinamide

Details

• Internal ID: d5e18777-59ca-490e-811b-d12f174a27d9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: methyl 7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
• SMILES (Canonical): CC1(CCC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O
• SMILES (Isomeric): CC1(CCC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O
• InChI: InChI=1S/C17H26O10/c1-17(23)4-3-7-8(14(22)24-2)6-25-15(10(7)17)27-16-13(21)12(20)11(19)9(5-18)26-16/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3
• InChI Key: XBGJTRDIWPEIMG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₁₀
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.15259702 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: -1.60

Synonyms

• 5-chloro-2-(4-(2-(2-hydroxyethoxy)ethyl)piperazin-1-yl)-N-(6-(3-methoxybenzamido)pyridin-3-yl)isonicotinamide
• CHEBI:181223
• AKOS032948708
• B0005-146501
• methyl 7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.16%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.49%	97.09%
CHEMBL4208	P20618	Proteasome component C5	86.69%	90.00%
CHEMBL5255	O00206	Toll-like receptor 4	86.32%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.59%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.33%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.43%	95.83%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.07%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.73%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.64%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.09%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.42%	86.33%
CHEMBL5028	O14672	ADAM10	81.39%	97.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.23%	91.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.03%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.85%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.47%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.17%	95.50%

Plants that contains it

• Aragoa cundinamarcensis
• Avicennia marina
• Brandisia hancei
• Dodartia orientalis
• Mackaya bella
• Melampyrum arvense
• Mussaenda parviflora
• Odontites vernus
• Pedicularis condensata
• Pedicularis longiflora
• Pedicularis palustris
• Pedicularis rex
• Penstemon acuminatus
• Rothmannia globosa
• Schnabelia tetradonta
• Scyphiphora hydrophylacea
• Tarenna gracilipes
• Veronica alpina
• Veronica anagallis-aquatica
• Veronica officinalis
• Veronica pulvinaris
• Wendlandia tinctoria

Cross-Links

• PubChem: 13848072
• LOTUS: LTS0201274
• wikiData: Q105324418