Compound ID	CDAMM02426
Common name	Sanggenon G
IUPAC name	6-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
Molecular formula	C₄₀H₃₈O₁₁

Experimental data

Retention time	4.86
Adduct	[M+H]+
Actual mz	695.25
Theoretical mz	695.248
Error	1.76
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0792

Identifiers and class information

Inchi key	VYCKCQBOVSSJSK-JGCQYDHQNA-N
Smiles	O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C=C3O)C1)C4C=C(CCC=C(C)C)CC(C5=CC=C(O)C=C5O)C4C(=O)C6=CC=C(O)C=C6O
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00008383
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	46241347
PlantCyc ID
UNPD ID	UNPD176206
Coconut ID	CNP0155836
LipidMAPS ID	LMPK12140529
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	13
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	694.734
Computed dipole moment(dipole)	6.304
Total solvent accessible surface area (SASA)	966.266
Hydrophobic component of SASA (FOSA)	293.295
Hydrophilic component of SASA (FISA)	349.893
Pie component of the SASA (PISA)	323.079
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1931.32
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	8.75
Free energy of solvation of dipole (dip^2/V)	0.0205748
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0221813
Globularity descriptor (glob)	0.776196
Predicted polarizability in cubic angstroms (QPpolrz)	65.876
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.223
Predicted octanol/gas partition coefficient (QPlogPoct)	36.978
Predicted water/gas partition coefficient (QPlogPw)	21.161
Predicted octanol/water partition coefficient (QPlogPo/w)	4.775
Predicted aqueous solubility (QPlogS)	-7.638
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.938
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.694
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4.763
Predicted brain/blood partition coefficient (QPlogBB)	-4.092
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.529
Predicted skin permeability, log Kp (QPlogKp)	-5.582
PM3 calculated ionization potential (IP(ev))	8.92
PM3 calculated electron affinity (EA(eV))	0.615
Number of likely metabolic reactions (#metab)	18
Prediction of binding to human serum albumin (QPlogKhsa)	1.185
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	28.161
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)	218.379
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’s rule of three (RuleOfThree)	3

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction
P14679	TYR	Tyrosinase	T97035	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1