Compound ID	CDAMM00163
Common name	Kievitone hydrate
IUPAC name	3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one
Molecular formula	C₂₀H₂₂O₇

Experimental data

Retention time	36.09
Adduct	[M+H]+
Actual mz	375.145
Theoretical mz	375.144
Error	1.81
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.1904

Identifiers and class information

Inchi key	QISUKJAAXYVLMA-UHFFFAOYNA-N
Smiles	CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(CO2)C3=C(C=C(C=C3)O)O)O
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0038111
KNApSAcK ID	C00020635
FooDB ID	FDB017336
DrugBank ID
ChEBI ID	CHEBI:17529
Pubchem Compound ID	188458
PlantCyc ID
UNPD ID	UNPD115963
Coconut ID	CNP0241726
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	374.39
Computed dipole moment(dipole)	4.157
Total solvent accessible surface area (SASA)	639.849
Hydrophobic component of SASA (FOSA)	220.095
Hydrophilic component of SASA (FISA)	244.896
Pie component of the SASA (PISA)	174.859
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1141.66
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	5.5
Free energy of solvation of dipole (dip^2/V)	0.0151377
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0171915
Globularity descriptor (glob)	0.825617
Predicted polarizability in cubic angstroms (QPpolrz)	36.068
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.684
Predicted octanol/gas partition coefficient (QPlogPoct)	21.127
Predicted water/gas partition coefficient (QPlogPw)	13.625
Predicted octanol/water partition coefficient (QPlogPo/w)	2.138
Predicted aqueous solubility (QPlogS)	-4.272
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.199
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.188
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	47.158
Predicted brain/blood partition coefficient (QPlogBB)	-2.314
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	18.223
Predicted skin permeability, log Kp (QPlogKp)	-4.649
PM3 calculated ionization potential (IP(ev))	9.061
PM3 calculated electron affinity (EA(eV))	0.357
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.128
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	69.415
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)	135.849
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P14679	TYR	Tyrosinase	T97035	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR