Compound ID	CDAMM02481
Common name	meranzin hydrate
IUPAC name	[4-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)oxy-4-methylpentan-3-yl] hexadecanoate
Molecular formula	C₃₂H₅₀O₇

Experimental data

Retention time	4.27
Adduct	[M+K]+
Actual mz	585.319
Theoretical mz	585.319
Error	0.27
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6331

Identifiers and class information

Inchi key	XBUJZRCBRIKDDK-UHFFFAOYSA-N
Smiles	O=C1OC=2C(OCCC(OC(=O)CCCCCCCCCCCCCCC)C(O)(C)C)=C(OC)C=CC2C=C1
Superclass	Phenylpropanoids and polyketides
Class	Coumarins and derivatives

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	101245396
PlantCyc ID
UNPD ID
Coconut ID	CNP0075154
LipidMAPS ID
NANPDB ID	NANPDB_3585

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	22
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	546.743
Computed dipole moment(dipole)	8.732
Total solvent accessible surface area (SASA)	1045.51
Hydrophobic component of SASA (FOSA)	806.907
Hydrophilic component of SASA (FISA)	83.757
Pie component of the SASA (PISA)	154.844
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1930.68
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.75
Free energy of solvation of dipole (dip^2/V)	0.0394909
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0064562
Globularity descriptor (glob)	0.717208
Predicted polarizability in cubic angstroms (QPpolrz)	58.465
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.854
Predicted octanol/gas partition coefficient (QPlogPoct)	24.002
Predicted water/gas partition coefficient (QPlogPw)	7.119
Predicted octanol/water partition coefficient (QPlogPo/w)	8.192
Predicted aqueous solubility (QPlogS)	-9.157
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.249
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.846
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1590.85
Predicted brain/blood partition coefficient (QPlogBB)	-1.848
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	817.122
Predicted skin permeability, log Kp (QPlogKp)	-0.405
PM3 calculated ionization potential (IP(ev))	9.101
PM3 calculated electron affinity (EA(eV))	0.805
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	1.578
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	99.46
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’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
Q16790	CA9	Carbonic anhydrase IX	T64567	SEA
P14555	PLA2G2A	Phospholipase A2 group IIA	T19160	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P11388	TOP2A	DNA topoisomerase II alpha	T17048	SEA
P34972	CNR2	Cannabinoid receptor 2	T37693	SEA
O14980	XPO1	Exportin-1	T51407	SEA
P22001	KCNA3	Voltage-gated potassium channel subunit Kv1.3	T76914	SEA
Q9UPC5	GPR34	Probable G-protein coupled receptor 34	T73859	SEA
O00398	P2RY10	Putative P2Y purinoceptor 10	T00488	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T19160	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P14555	PLA2G2A
T17048	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P11388	TOP2A
T17048	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P11388	TOP2A
T17048	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P11388	TOP2A
T37693	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P34972	CNR2
T37693	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P34972	CNR2
T51407	DI0234	Liposarcoma	[ICD-11: 2B59]	O14980	XPO1
T51407	DI0274	Multiple myeloma	[ICD-11: 2A83]	O14980	XPO1
T51407	DI0395	Stomach cancer	[ICD-11: 2B72]	O14980	XPO1
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