BitterDB ID=1226

Isopimpinellin

BitterDB id=1226 , Natural
Detailed experimental validation described in the associated resource.

References for the compound bitterness

	Resource	Comment
[1]	URL link
[2]	Mancuso G. et al. Phytochemicals from Ruta graveolens Activate TAS2R Bitter Taste Receptors and TRP Channels Involved in Gustation and Nociception, Molecules, 2015, 20(10), 18907-18922 PubMed 26501253
[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]	Mancuso G, Borgonovo G, Scaglioni L, Bassoli A (2015). Phytochemicals from Ruta graveolens Activate TAS2R Bitter Taste Receptors and TRP Channels Involved in Gustation and Nociception. Molecules 20(10): 18907-22. PubMed 26501253

Known bitter receptors targets:

Receptor Name	Effective concentration (μM)	EC50 (μM)	References
hTas2r10		12.0	PubMed:26501253
hTas2r14		11.1	PubMed:26501253

Sensory data about the compound bitterness:

Sensory Data Type	Value	Reference
Bitter recognition threshold	0.00133 [mM]	Reference

Properties:

Mol. Weight: 246.2200 [g/mol]	AlogP(octanol-water): 2.55640
# Hydrogen Bond Donor: 0	# Hydrogen Bond Acceptor: 5
# Aromatic Rings: 3	# Rings: 3
# Rotatable Bonds: 2

Identifiers:

CAS Registry Number: 482-27-9,50840-30-7

Formula: C13H10O5

IUPAC Systematic Name:

SMILES:

Canonical SMILES:

InChI Key: DFMAXQKDIGCMTL-UHFFFAOYSA-N

Links:

[1]	PubChem	68079
[2]	ZINC	ZINC00314951