BitterDB ID=91

Brucine

BitterDB id=91 , Natural
Detailed experimental validation described in the associated resource.

References for the compound bitterness

	Resource	Comment
[1]	Meyerhof W, Batram C, Kuhn C, Brockhoff A, Chudoba E, et al. (2010). The molecular receptive ranges of human TAS2R bitter taste receptors. Chem Senses 35(2): 157-70. PubMed 20022913
[2]	URL link
[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]	Lang T. et al. Activation Profile of TAS2R2, the 26th Human Bitter Taste Receptor, Molecular Nutrition & Food Research, 2023, 67(11) PubMed 36929150
[5]	Mattes RD (1994). Influences on acceptance of bitter foods and beverages. Physiol Behav 56(6): 1229-36. PubMed 7878095
[6]	link	most bitter alkaloid
[7]	Merck Index Monograph Number: 1455

Known bitter receptors targets:

Receptor Name	Effective concentration (μM)	EC50 (μM)	References	Sequence variant
hTas2r4	100.0		PubMed:20022913
hTas2r10	100		PubMed:20022913
hTas2r46	10.0		PubMed:20022913	AAM19318.1
hTas2r47		55.55	PubMed:20022913	AAM19324.1
mTas2r117	1.0	3.0	PubMed:27226572

Sensory data about the compound bitterness:

Sensory Data Type	Value	Reference
Bitter recognition threshold	0.0008 [mM]	Reference
Bitter recognition threshold	0.0007 [mM]	Reference
Bitter recognition threshold	0.0007 [mM]	Reference

Properties:

Mol. Weight: 394.4700 [g/mol]	AlogP(octanol-water): 2.10970
# Hydrogen Bond Donor: 0	# Hydrogen Bond Acceptor: 5
# Aromatic Rings: 1	# Rings: 7
# Rotatable Bonds: 2

Identifiers:

CAS Registry Number: 357-57-3

Formula: C23H26N2O4

IUPAC Systematic Name:

SMILES:

Canonical SMILES:

InChI Key: RRKTZKIUPZVBMF-PLNGPGDESA-N

Links:

[1]	PubChem	9649
[2]	ZINC	ZINC000001069090	ZINC000003861133	ZINC000003861134	ZINC000004261816