BitterDB ID=55

Quassin

BitterDB id=55 , Natural
Detailed experimental validation described in the associated resource.

References for the compound bitterness

	Resource	Comment
[1]	Rodgers S, Glen RC, Bender A (None). Characterizing bitterness: identification of key structural features and development of a classification model. J Chem Inf Model 46(2): 569-76. PubMed 16562985
[2]	Dotson CD, Zhang L, Xu H, Shin YK, Vigues S, et al. (2008). Bitter taste receptors influence glucose homeostasis. PLoS One 3(12): e3974. PubMed 19092995
[3]	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
[4]	Merck Index Monograph Number:	Very bitter rectangular plates from dilute methanol

Known bitter receptors targets:

Receptor Name	Effective concentration (μM)	EC50 (μM)	References
hTas2r4	300		PubMed:20022913
hTas2r10	300		PubMed:20022913
hTas2r14	300		PubMed:20022913
hTas2r46	300		PubMed:20022913
hTas2r47	300		PubMed:20022913
ggTas2r7	300		PubMed:25180257
mTas2r105	300		PubMed:27226572

Sensory data about the compound bitterness:

There is no sensory data available

Properties:

Mol. Weight: 388.46 [g/mol]	AlogP(octanol-water): 2.81900
# Hydrogen Bond Donor: 0	# Hydrogen Bond Acceptor: 6
# Aromatic Rings: 0	# Rings: 4
# Rotatable Bonds: 2

Identifiers:

CAS Registry Number: 76-78-8

Formula: C22H28O6

SMILES:

Canonical SMILES:

InChI Key: IOSXSVZRTUWBHC-LBTVDEKVSA-N

Links:

[1]	PubChem	65571
[2]	ZINC	ZINC000003978633