Compound ID	CDAMM01932
Common name	Yunnaneic acid D
IUPAC name	6-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-3-(3,4-dihydroxyphenyl)-8-hydroxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylic acid
Molecular formula	C₂₇H₂₄O₁₂

Experimental data

Retention time	17.33
Adduct	[M+H]+
Actual mz	541.135
Theoretical mz	541.134
Error	1.52
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1435

Identifiers and class information

Inchi key	WSNGPQNYHJVZGN-NHRYKAGUNA-N
Smiles	O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC3C(O)C(=O)C2C(C(=O)O)C3C4=CC=C(O)C(O)=C4
Superclass	Benzenoids
Class	Benzene and substituted derivatives

Plant source

Curcuma longa L.

External sources

HMDB ID
KNApSAcK ID	C00038030
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85173896
PlantCyc ID
UNPD ID	UNPD147071
Coconut ID	CNP0217926
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)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	13
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	540.479
Computed dipole moment(dipole)	6.839
Total solvent accessible surface area (SASA)	834.044
Hydrophobic component of SASA (FOSA)	103.85
Hydrophilic component of SASA (FISA)	495.785
Pie component of the SASA (PISA)	234.409
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1523.32
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	12.7
Free energy of solvation of dipole (dip^2/V)	0.0307065
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0402869
Globularity descriptor (glob)	0.767663
Predicted polarizability in cubic angstroms (QPpolrz)	48.701
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.324
Predicted octanol/gas partition coefficient (QPlogPoct)	35.046
Predicted water/gas partition coefficient (QPlogPw)	26.587
Predicted octanol/water partition coefficient (QPlogPo/w)	0.611
Predicted aqueous solubility (QPlogS)	-4.472
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.618
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.794
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.013
Predicted brain/blood partition coefficient (QPlogBB)	-5.829
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.004
Predicted skin permeability, log Kp (QPlogKp)	-8.583
PM3 calculated ionization potential (IP(ev))	9.003
PM3 calculated electron affinity (EA(eV))	1.399
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	-0.777
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)	262.937
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’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