Tyropanic acid (CED0000155)

Record Information

Version

1.0

Creation Date

2026-04-03 19:53:43 UTC

Update Date

2026-04-03 19:53:43 UTC

SynCED ID

CED0000155

Secondary Accession Numbers

CHEM067752

Identification

Common Name

Tyropanic acid

Class

Small Molecule

Description

Tyropanic acid belongs to the phenylpropanoic acids, a class of phenylpropanoids and polyketides within the organic compounds. It has the chemical formula C15H18I3N1O3. With an average molecular weight of 641.03 g/mol, Tyropanic acid is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-2-({3-[(Z)-(1-hydroxybutylidene)amino]-2,4,6-triiodophenyl}methyl)butanoate	Generator

Chemical Formula

C₁₅H₁₈I₃N₁O₃

Average Molecular Mass

641.026 g/mol

Monoisotopic Mass

640.842 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCC(=O)NC1=C(I)C(CC(CC)C(O)=O)=C(I)C=C1I

InChI Identifier

InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)/t8-/m1/s1

InChI Key

YMOXVLQZFAUUKI-UHFFFAOY-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Anilide
N-arylamide
Iodobenzene
Halobenzene
Fatty acyl
Benzenoid
Fatty amide
Monocyclic benzene moiety
Aryl iodide
Aryl halide
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5902.0 Log mg/kg [3300:10000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
No Sources linked to this compound

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.277 Low confidence Statistical Significance 0.2776 Supporting Reference Compounds 1157 E-value 2160.94
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.277 Low confidence Statistical Significance 0.252 Supporting Reference Compounds 1029 E-value 1962.19
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.277 Low confidence Statistical Significance 0.2246 Supporting Reference Compounds 715 E-value 1748.34
Click to view 3D structure	Acetylcholine receptor subunit delta	Q07001	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.258 Low confidence Statistical Significance 0.0132 Supporting Reference Compounds 1 E-value 102.761
Click to view 3D structure	Tyrosine 3-monooxygenase	P04177	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.255 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.7673
Click to view 3D structure	Focal adhesion kinase 1	Q05397	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.2566 Supporting Reference Compounds 615 E-value 1998.0
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.3292 Supporting Reference Compounds 1010 E-value 2563.19
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.3078 Supporting Reference Compounds 782 E-value 2396.04
Click to view 3D structure	Serine/threonine-protein kinase PAK 4	O96013	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.28 Supporting Reference Compounds 728 E-value 2179.47
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.3323 Supporting Reference Compounds 961 E-value 2587.01
Click to view 3D structure	High affinity nerve growth factor receptor	P04629	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.3215 Supporting Reference Compounds 869 E-value 2503.24
Click to view 3D structure	BDNF/NT-3 growth factors receptor	Q16620	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.2882 Supporting Reference Compounds 721 E-value 2243.85
Click to view 3D structure	Aurora kinase A	O14965	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.3301 Supporting Reference Compounds 996 E-value 2569.96
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.2813 Supporting Reference Compounds 707 E-value 2190.13
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.3665 Supporting Reference Compounds 1130 E-value 2853.41
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.2764 Supporting Reference Compounds 735 E-value 2152.14
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.2994 Supporting Reference Compounds 758 E-value 2330.81
Click to view 3D structure	ALK tyrosine kinase receptor	Q9UM73	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.2759 Supporting Reference Compounds 708 E-value 2147.94
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.3283 Supporting Reference Compounds 967 E-value 2555.71
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase receptor Ret	P07949	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.2888 Supporting Reference Compounds 764 E-value 2248.67
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.3169 Supporting Reference Compounds 934 E-value 2466.89
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 2	Q12851	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.2672 Supporting Reference Compounds 657 E-value 2079.82
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.3709 Supporting Reference Compounds 1274 E-value 2887.58
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.3148 Supporting Reference Compounds 906 E-value 2451.0
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit PRKX	P51817	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.277 Low confidence Statistical Significance 0.2268 Supporting Reference Compounds 488 E-value 1765.39