Compound ID	CDAMM02236
Common name	Kuwanon R
IUPAC name	1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Molecular formula	C₄₀H₃₈O₉

Experimental data

Retention time	15.1
Adduct	[M+Na]+
Actual mz	685.241
Theoretical mz	685.241
Error	0.12
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7182

Identifiers and class information

Inchi key	LSWPUMCBBKEXMW-VIZOYTHANA-N
Smiles	O=C(C=CC1=CC=C(O)C=C1)C2=CC=C(O)C(=C2O)C3C=C(C)CC(C4=CC=C(O)C=C4O)C3C(=O)C5=CC=C(O)C(=C5O)CC=C(C)C
Superclass	Phenylpropanoids and polyketides
Class	Diarylheptanoids

Plant source

Asparagus racemosus Willd.

Clitoria ternatea L.

External sources

HMDB ID	HMDB0030114
KNApSAcK ID	C00008082
FooDB ID	FDB001915
DrugBank ID
ChEBI ID
Pubchem Compound ID	73818303
PlantCyc ID
UNPD ID	UNPD152777
Coconut ID	CNP0283121
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	15
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	662.735
Computed dipole moment(dipole)	8.716
Total solvent accessible surface area (SASA)	1005.42
Hydrophobic component of SASA (FOSA)	320.337
Hydrophilic component of SASA (FISA)	281.717
Pie component of the SASA (PISA)	403.369
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1951.9
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	7.25
Free energy of solvation of dipole (dip^2/V)	0.0389202
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.016124
Globularity descriptor (glob)	0.751256
Predicted polarizability in cubic angstroms (QPpolrz)	66.182
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.576
Predicted octanol/gas partition coefficient (QPlogPoct)	34.647
Predicted water/gas partition coefficient (QPlogPw)	17.954
Predicted octanol/water partition coefficient (QPlogPo/w)	6.237
Predicted aqueous solubility (QPlogS)	-8.636
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.893
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.481
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	21.104
Predicted brain/blood partition coefficient (QPlogBB)	-3.668
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	7.642
Predicted skin permeability, log Kp (QPlogKp)	-3.85
PM3 calculated ionization potential (IP(ev))	8.561
PM3 calculated electron affinity (EA(eV))	0.918
Number of likely metabolic reactions (#metab)	16
Prediction of binding to human serum albumin (QPlogKhsa)	1.483
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	48.292
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)	183.719
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’s rule of three (RuleOfThree)	3

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction
P14679	TYR	Tyrosinase	T97035	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR