Compound ID	CDAMM02022
Common name	Kunzeachromone A
IUPAC name	[2-(5,7-dihydroxy-4-oxo-2-propan-2-ylchromen-6-yl)-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate
Molecular formula	C₃₂H₃₀O₁₇

Experimental data

Retention time	24.55
Adduct	[2M+NH4]+
Actual mz	1390.31
Theoretical mz	1390.33
Error	14.26
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4588

Identifiers and class information

Inchi key	ULJVHBGFMDKGQH-CLKAYMIJNA-N
Smiles	O=C(OC1C(O)C(OC(C2=C(O)C=C3OC(=CC(=O)C3=C2O)C(C)C)C1OC(=O)C4=CC(O)=C(O)C(O)=C4)CO)C5=CC(O)=C(O)C(O)=C5
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00043635
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73802526
PlantCyc ID
UNPD ID	UNPD34164
Coconut ID	CNP0356640
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	8
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	16
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	686.579
Computed dipole moment(dipole)	5.393
Total solvent accessible surface area (SASA)	823.025
Hydrophobic component of SASA (FOSA)	204.138
Hydrophilic component of SASA (FISA)	450.257
Pie component of the SASA (PISA)	168.63
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1715.69
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	16.6
Free energy of solvation of dipole (dip^2/V)	0.0169542
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0605085
Globularity descriptor (glob)	0.842127
Predicted polarizability in cubic angstroms (QPpolrz)	53.845
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.208
Predicted octanol/gas partition coefficient (QPlogPoct)	41.708
Predicted water/gas partition coefficient (QPlogPw)	31.912
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.53
Predicted aqueous solubility (QPlogS)	-2.951
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.233
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.891
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.532
Predicted brain/blood partition coefficient (QPlogBB)	-4.634
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.143
Predicted skin permeability, log Kp (QPlogKp)	-7.688
PM3 calculated ionization potential (IP(ev))	9.258
PM3 calculated electron affinity (EA(eV))	0.773
Number of likely metabolic reactions (#metab)	13
Prediction of binding to human serum albumin (QPlogKhsa)	-0.56
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)	307.529
Number of nitrogen and oxygen atoms (#NandO)	17
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
P05121	SERPINE1	Plasminogen activator inhibitor-1	T15556	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA
P63316	TNNC1	Troponin, cardiac muscle	T12966	SEA
P09382	LGALS1	Galectin-1	T09544	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P05231	IL6	Interleukin-6	T32578	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA
P16220	CREB1	Cyclic AMP-responsive element-binding protein	T92098	SEA
P19429	TNNI3	Cardiac troponin I	T20186	SEA
P45379	TNNT2	Cardiac muscle troponin T	T05887	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T15556	DI0037	Asthma	[ICD-11: CA23]	P05121	SERPINE1
T15556	DI0405	Thrombosis	[ICD-11: DB61-GB90]	P05121	SERPINE1
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T12966	DI0006	Acquired cutaneous blood vessel malformation	[ICD-11: EF20]	P63316	TNNC1
T12966	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P63316	TNNC1
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS
T32578	DI0028	Anemia	[ICD-11: 3A00-3A9Z]	P05231	IL6
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP