Compound ID	CDAMM02488
Common name	Kanzonol M
IUPAC name	7-hydroxy-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methoxy-3,4-dihydro-2H-chromene-8-carbaldehyde
Molecular formula	C₂₃H₂₆O₆

Experimental data

Retention time	4.5
Adduct	[M+Na]+
Actual mz	421.163
Theoretical mz	421.162
Error	1.62
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3218

Identifiers and class information

Inchi key	KZQAGRHRFKIERV-UHFFFAOYNA-N
Smiles	O=CC1=C(O)C=C(OC)C2=C1OCC(C3=CC=C(OC)C(=C3O)CC=C(C)C)C2
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0041101
KNApSAcK ID	C00019326
FooDB ID	FDB020983
DrugBank ID
ChEBI ID
Pubchem Compound ID	131753029
PlantCyc ID
UNPD ID	UNPD83143
Coconut ID	CNP0321751
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)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	398.455
Computed dipole moment(dipole)	7.063
Total solvent accessible surface area (SASA)	715.086
Hydrophobic component of SASA (FOSA)	449.847
Hydrophilic component of SASA (FISA)	147.379
Pie component of the SASA (PISA)	117.861
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1283.37
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4.75
Free energy of solvation of dipole (dip^2/V)	0.0388741
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0066426
Globularity descriptor (glob)	0.798684
Predicted polarizability in cubic angstroms (QPpolrz)	41.837
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.284
Predicted octanol/gas partition coefficient (QPlogPoct)	18.095
Predicted water/gas partition coefficient (QPlogPw)	7.843
Predicted octanol/water partition coefficient (QPlogPo/w)	4.467
Predicted aqueous solubility (QPlogS)	-6.404
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.183
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.352
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	396.56
Predicted brain/blood partition coefficient (QPlogBB)	-1.399
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	182.041
Predicted skin permeability, log Kp (QPlogKp)	-3.148
PM3 calculated ionization potential (IP(ev))	8.929
PM3 calculated electron affinity (EA(eV))	0.174
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.879
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)	94.43
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction and SEA
P20839	IMPDH1	Inosine-5'-monophosphate dehydrogenase 1	T40111	SEA
P12268	IMPDH2	Inosine-5'-monophosphate dehydrogenase 2	T89360	SEA
O14980	XPO1	Exportin-1	T51407	SEA
P14679	TYR	Tyrosinase	T97035	SwissTargetPrediction and SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T40111	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P20839	IMPDH1
T40111	DI0179	Hepatitis virus infection	[ICD-11: 1E50-1E51]	P20839	IMPDH1
T40111	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	P20839	IMPDH1
T40111	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P20839	IMPDH1
T40111	DI0413	Transplant rejection	[ICD-11: NE84]	P20839	IMPDH1
T89360	DI0413	Transplant rejection	[ICD-11: NE84]	P12268	IMPDH2
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
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR