Compound ID	CDAMM01205
Common name	Khelmarin A
IUPAC name	5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
Molecular formula	C₃₃H₃₂O₈

Experimental data

Retention time	0.29
Adduct	[2M+K]+
Actual mz	1151.37
Theoretical mz	1151.38
Error	9.69
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.561

Identifiers and class information

Inchi key	KEMANLIKQHOKAN-REMWNZQGNA-N
Smiles	O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(O)C(OC4=C5C=CC(=O)OC5=C(C=6OC(C=CC46)(C)C)C(C=C)(C)C)C32
Superclass	Phenylpropanoids and polyketides
Class	Coumarins and derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00019940
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73821004
PlantCyc ID
UNPD ID	UNPD107837
Coconut ID	CNP0195836
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	5
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	556.611
Computed dipole moment(dipole)	12.963
Total solvent accessible surface area (SASA)	731.624
Hydrophobic component of SASA (FOSA)	377.058
Hydrophilic component of SASA (FISA)	99.5
Pie component of the SASA (PISA)	255.067
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1513.87
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	8.95
Free energy of solvation of dipole (dip^2/V)	0.111008
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0122331
Globularity descriptor (glob)	0.871505
Predicted polarizability in cubic angstroms (QPpolrz)	53.657
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.795
Predicted octanol/gas partition coefficient (QPlogPoct)	25.956
Predicted water/gas partition coefficient (QPlogPw)	13.069
Predicted octanol/water partition coefficient (QPlogPo/w)	4.666
Predicted aqueous solubility (QPlogS)	-5.402
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.35
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.828
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1128.09
Predicted brain/blood partition coefficient (QPlogBB)	-0.611
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	563.546
Predicted skin permeability, log Kp (QPlogKp)	-1.975
PM3 calculated ionization potential (IP(ev))	8.825
PM3 calculated electron affinity (EA(eV))	1.176
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.752
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	95.937
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)	107.333
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names