Compound ID	CDAMM02040
Common name	Khayanoside
IUPAC name	methyl 4-(furan-3-yl)-4a,8-dimethyl-2-oxo-7-[1,5,5-trimethyl-4-oxo-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-yl]-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromene-8-carboxylate
Molecular formula	C₃₃H₄₄O₁₃

Experimental data

Retention time	19.55
Adduct	[M+K]+
Actual mz	687.239
Theoretical mz	687.241
Error	3.43
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4853

Identifiers and class information

Inchi key	OOWUHRQISTYBRO-LVICXLKUNA-N
Smiles	O=C1OC(C2=COC=C2)C3(C)CCC(C4(C=CC(=O)C(C)(C)C4COC5OC(CO)C(O)C(O)C5O)C)C(C(=O)OC)(C)C63OC16
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00045333
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85404239
PlantCyc ID
UNPD ID	UNPD69527
Coconut ID	CNP0311440
LipidMAPS ID
NANPDB ID	NANPDB_2931

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)	9
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	648.703
Computed dipole moment(dipole)	8.33
Total solvent accessible surface area (SASA)	806.513
Hydrophobic component of SASA (FOSA)	398.902
Hydrophilic component of SASA (FISA)	245.725
Pie component of the SASA (PISA)	161.885
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1693.01
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	19.7
Free energy of solvation of dipole (dip^2/V)	0.0409862
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0488523
Globularity descriptor (glob)	0.851778
Predicted polarizability in cubic angstroms (QPpolrz)	57.367
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.357
Predicted octanol/gas partition coefficient (QPlogPoct)	36.916
Predicted water/gas partition coefficient (QPlogPw)	27.71
Predicted octanol/water partition coefficient (QPlogPo/w)	0.203
Predicted aqueous solubility (QPlogS)	-2.997
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.84
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.702
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	46.311
Predicted brain/blood partition coefficient (QPlogBB)	-2.237
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	17.87
Predicted skin permeability, log Kp (QPlogKp)	-4.614
PM3 calculated ionization potential (IP(ev))	9.581
PM3 calculated electron affinity (EA(eV))	0.311
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.739
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	32.028
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)	193.619
Number of nitrogen and oxygen atoms (#NandO)	13
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names