BitterDB ID=80

Trans-Isocohumulone

BitterDB id=80 , Natural
Detailed experimental validation described in the associated resource.

References for the compound bitterness

	Resource	Comment
[1]	Intelmann, D. et al. Three TAS2R Bitter Taste Receptors Mediate the Psychophysical Responses to Bitter Compounds of Hops (Humulus lupulus L.) and Beer. Chemosensory Perception 2, 118-132(2009). springerlink
[2]	Roland W. S. U. et al. Soy Isoflavones and Other Isoflavonoids Activate the Human Bitter Taste Receptors hTAS2R14 and hTAS2R39, Journal of Agricultural and Food Chemistry, 2011, 59 (21), 11764-11771 PubMed 21942422
[3]	Karolkowski A. et al. Non-Volatile Compounds Involved in Bitterness and Astringency of Pulses: A Review, Molecules, 2023, 28(8), 3298 PubMed 37110532

Known bitter receptors targets:

Receptor Name	Effective concentration (μM)	EC50 (μM)	References
hTas2r1	1.0	10.6	Link
hTas2r1	1.0	10.6	PubMed:37110532
hTas2r14	1.0	14.5	Link
hTas2r14	1.0	14.5	PubMed:37110532

Sensory data about the compound bitterness:

Sensory Data Type	Value	Reference
Bitter recognition threshold	0.019 [mM]	Reference
Bitter recognition EC50	0.3 [mM]	Reference
Bitter recognition threshold	0.019 [mM]	Reference

Properties:

Mol. Weight: 348.4400 [g/mol]	AlogP(octanol-water): 3.23530
# Hydrogen Bond Donor: 2	# Hydrogen Bond Acceptor: 5
# Aromatic Rings: 0	# Rings: 1
# Rotatable Bonds: 7

Identifiers:

Formula: C20H28O5

IUPAC Systematic Name:

SMILES:

Canonical SMILES:

InChI Key: KKXFYHZSOIALRM-JLTOFOAXSA-N

Links:

[1]	PubChem	58473849
[2]	ZINC	ZINC000005114363	ZINC000005114367	ZINC000005114368