BitterDB ID=514

Theophylline

BitterDB id=514
Detailed experimental validation described in the associated resource.

References for the compound bitterness

	Resource	Comment
[1]	Shu N. et al. Metabolomics identify landscape of food sensory properties, Critical Reviews in Food Science and Nutrition, 2023, 63(27), 8478-8488 PubMed 35435783
[2]	Deng S. et al. Bitter and astringent substances in green tea: composition, human perception mechanisms, evaluation methods and factors influencing their formation, Food Research International, 2022, 157, 111262 PubMed 35761574
[3]	Yan J. and Tong H. An overview of bitter compounds in foodstuffs: Classifications, evaluation methods for sensory contribution, separation and identification techniques, and mechanism of bitter taste transduction, Comprehensive Reviews in Food Science and Food Safety, 2023, 22(1), PubMed 36382875
[4]	URL link	bitter tasting principle in green tea
[5]	URL link
[6]	Merck Index Monograph Number: 9285

Known bitter receptors targets:

Receptor Name	Effective concentration (μM)	EC50 (μM)	References
hTas2r7			PubMed:35761574
hTas2r10			PubMed:35761574
hTas2r14			PubMed:35761574
hTas2r43			PubMed:35761574
hTas2r46			PubMed:35761574
mTas2r121	30	170	PubMed:27226572

Sensory data about the compound bitterness:

Sensory Data Type	Value	Reference
Bitter recognition threshold	0.5 [mM]	Reference
Bitter recognition EC50	0.6-0.9 [mM]	Reference

Properties:

Mol. Weight: 180.1700 [g/mol]	AlogP(octanol-water): -1.03970
# Hydrogen Bond Donor: 1	# Hydrogen Bond Acceptor: 5
# Aromatic Rings: 2	# Rings: 2
# Rotatable Bonds: 0

Identifiers:

CAS Registry Number: 58-55-9

Formula: C7H8N4O2

IUPAC Systematic Name:

SMILES:

Canonical SMILES:

InChI Key: ZFXYFBGIUFBOJW-UHFFFAOYSA-N

Links:

[1]	PubChem	2153
[2]	ZINC	ZINC000018043251
[3]	DrugBank	DB00277
[4]	Guide to PHARMACOLOGY	413