Compound ID	CDAMM01721
Common name	Yunnaneic acid E
IUPAC name	6-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-3-(3,4-dihydroxyphenyl)cyclohex-5-ene-1,2,4-tricarboxylic acid
Molecular formula	C₂₇H₂₄O₁₄

Experimental data

Retention time	3.99
Adduct	[M+H]+
Actual mz	573.116
Theoretical mz	573.124
Error	13.92
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6009

Identifiers and class information

Inchi key	JSOPGXFFNOKRAX-FUAGRLKYNA-N
Smiles	O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC(C(=O)O)C(C3=CC=C(O)C(O)=C3)C(C(=O)O)C2C(=O)O
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID	C00038031
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85174254
PlantCyc ID
UNPD ID	UNPD99655
Coconut ID	CNP0327643
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	4
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	14
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	572.478
Computed dipole moment(dipole)	7.138
Total solvent accessible surface area (SASA)	794.489
Hydrophobic component of SASA (FOSA)	71.237
Hydrophilic component of SASA (FISA)	533.924
Pie component of the SASA (PISA)	189.329
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1523.43
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	13
Free energy of solvation of dipole (dip^2/V)	0.0334492
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0462807
Globularity descriptor (glob)	0.805918
Predicted polarizability in cubic angstroms (QPpolrz)	47.632
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.265
Predicted octanol/gas partition coefficient (QPlogPoct)	36.605
Predicted water/gas partition coefficient (QPlogPw)	27.984
Predicted octanol/water partition coefficient (QPlogPo/w)	1.146
Predicted aqueous solubility (QPlogS)	-3.6
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.948
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	1.655
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.001
Predicted brain/blood partition coefficient (QPlogBB)	-5.761
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0
Predicted skin permeability, log Kp (QPlogKp)	-9.349
PM3 calculated ionization potential (IP(ev))	8.85
PM3 calculated electron affinity (EA(eV))	1.638
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-1.147
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	302.058
Number of nitrogen and oxygen atoms (#NandO)	14
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P02766	TTR	Transthyretin	T86462	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T86462	DI0026	Amyloidosis	[ICD-11: 5D00]	P02766	TTR