Compound ID	CDAMM00394
Common name	5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside
IUPAC name	3-(3,4-dimethoxyphenyl)-5-hydroxy-8-(3-hydroxy-3-methylbutyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular formula	C₂₈H₃₄O₁₂

Experimental data

Retention time	35.87
Adduct	[M+H]+
Actual mz	563.209
Theoretical mz	563.212
Error	6.39
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.97

Identifiers and class information

Inchi key	AQOVBCDOFOOETK-QERVRDGFNA-N
Smiles	O=C1C(=COC=2C1=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2CCC(O)(C)C)C=4C=CC(OC)=C(OC)C4
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids

Plant source

Phyllanthus urinaria L.

Baliospermum solanifolium (Burm.) Suresh

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0034812
KNApSAcK ID
FooDB ID	FDB013370
DrugBank ID
ChEBI ID
Pubchem Compound ID	10793018
PlantCyc ID
UNPD ID	UNPD133641
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	15
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	562.569
Computed dipole moment(dipole)	3.5
Total solvent accessible surface area (SASA)	865.889
Hydrophobic component of SASA (FOSA)	443.906
Hydrophilic component of SASA (FISA)	268.751
Pie component of the SASA (PISA)	153.232
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1634.99
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	13.75
Free energy of solvation of dipole (dip^2/V)	0.0074931
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0355079
Globularity descriptor (glob)	0.775138
Predicted polarizability in cubic angstroms (QPpolrz)	51.11
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.655
Predicted octanol/gas partition coefficient (QPlogPoct)	31.987
Predicted water/gas partition coefficient (QPlogPw)	22.231
Predicted octanol/water partition coefficient (QPlogPo/w)	1.661
Predicted aqueous solubility (QPlogS)	-4.526
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.948
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.901
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	28.011
Predicted brain/blood partition coefficient (QPlogBB)	-3.323
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10.378
Predicted skin permeability, log Kp (QPlogKp)	-4.493
PM3 calculated ionization potential (IP(ev))	8.564
PM3 calculated electron affinity (EA(eV))	0.608
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.334
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	23.697
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)	186.633
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
O43868	SLC28A2	Sodium/nucleoside cotransporter 2	T94627	SEA
P01112	HRAS	Transforming protein p21/H-Ras-1	T71081	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P05231	IL6	Interleukin-6	T32578	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
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
T32578	DI0028	Anemia	[ICD-11: 3A00-3A9Z]	P05231	IL6
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1