Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68320
Common Name:	YC 170
Systematic Name:	2-(2-pyridyl)ethyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(phenylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
RefMet Name:	YC 170
Synonyms:	AC1L5AEH; CTK5B0742; YC-170; AG-G-14096 [PubChem Synonyms]
Exact Mass:	487.1663 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C28H26ClN3O3
InChIKey:	YGKDFWHVQNDMLG-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyridines and derivatives
ClassyFire subclass:	Hydropyridines
ClassyFire direct parent:	Dihydropyridinecarboxylic acids and derivatives
SMILES:	CC1=C(C(c2ccccc2Cl)C(=C(C)N1)C(=O)OCCc1ccccn1)C(=O)Nc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	173708
CHEBI ID:	35049
KEGG ID:	C13760
Plant Metabolite Hub(Pmhub):	MS000023353

Calculated physicochemical properties (?):

Heavy Atoms:	35
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	8
van der Waals Molecular volume:	451.08 Å3 molecule-1
Toplogical Polar Sufrace Area:	80.32 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	5.68
Molar Refractivity:	137.19
Fraction sp3 Carbons:	0.18
sp3 Carbons:	5

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.