Compound ID	CDAMM02573
Common name	Mukurozidiol
IUPAC name	9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one
Molecular formula	C₁₇H₁₈O₇

Experimental data

Retention time	4.61
Adduct	[2M+Na]+
Actual mz	691.201
Theoretical mz	691.199
Error	3.01
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0548

Identifiers and class information

Inchi key	PKRPFNXROFUNDE-UHFFFAOYNA-N
Smiles	O=C1OC=2C(OCC(O)C(O)(C)C)=C3OC=CC3=C(OC)C2C=C1
Superclass	Phenylpropanoids and polyketides
Class	Coumarins and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0030651
KNApSAcK ID	C00002453
FooDB ID	FDB002557
DrugBank ID
ChEBI ID	CHEBI:3250
Pubchem Compound ID	616063
PlantCyc ID
UNPD ID	UNPD195245
Coconut ID	CNP0325662
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)	7
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	334.325
Computed dipole moment(dipole)	7.498
Total solvent accessible surface area (SASA)	565.433
Hydrophobic component of SASA (FOSA)	247.863
Hydrophilic component of SASA (FISA)	133.167
Pie component of the SASA (PISA)	184.403
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1004.3
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	6.95
Free energy of solvation of dipole (dip^2/V)	0.0559807
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0173828
Globularity descriptor (glob)	0.857749
Predicted polarizability in cubic angstroms (QPpolrz)	31.305
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.264
Predicted octanol/gas partition coefficient (QPlogPoct)	17.461
Predicted water/gas partition coefficient (QPlogPw)	11.471
Predicted octanol/water partition coefficient (QPlogPo/w)	1.928
Predicted aqueous solubility (QPlogS)	-3.088
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.038
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.713
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	540.845
Predicted brain/blood partition coefficient (QPlogBB)	-1.065
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	254.585
Predicted skin permeability, log Kp (QPlogKp)	-2.652
PM3 calculated ionization potential (IP(ev))	8.928
PM3 calculated electron affinity (EA(eV))	1.048
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.238
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.152
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)	104.729
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P22460	KCNA5	Voltage-gated potassium channel subunit Kv1.5	T17569	SEA
P22001	KCNA3	Voltage-gated potassium channel subunit Kv1.3	T76914	SEA
Q92952	KCNN1	Small conductance calcium-activated potassium channel protein 1	T11911	SEA
Q9H2S1	KCNN2	Small conductance calcium-activated potassium channel protein 2	T86271	SEA
Q09470	KCNA1	Voltage-gated potassium channel Kv1.1	T85272	SEA
Q96RP8	KCNA7	Voltage-gated potassium channel Kv1.7	T84737	SEA
P22459	KCNA4	Voltage-gated A-type potassium channel	T15665	SEA
P16389	KCNA2	Voltage-gated potassium channel Kv1.2	T19492	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T17569	DI0030	Angina pectoris	[ICD-11: BA40]	P22460	KCNA5
T76914	DI0198	Idiopathic inflammatory myopathy	[ICD-11: 4A41]	P22001	KCNA3
T76914	DI0351	Psoriasis	[ICD-11: EA90]	P22001	KCNA3
T76914	DI0352	Psoriatic arthritis	[ICD-11: FA21]	P22001	KCNA3
T11911	DI0285	Myelopathy	[ICD-11: 8B42]	Q92952	KCNN1
T86271	DI0285	Myelopathy	[ICD-11: 8B42]	Q9H2S1	KCNN2