Compound ID	CDAMM01836
Common name	7,5\'-Dihydroxy-5,4\'-dimethoxy-3\'-prenylisoflavone 7-O-galactoside
IUPAC name	3-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular formula	C₂₈H₃₂O₁₁

Experimental data

Retention time	4.12
Adduct	[M+H]+
Actual mz	545.202
Theoretical mz	545.201
Error	0.59
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6828

Identifiers and class information

Inchi key	DWLRNWOJJADWTC-YLBSRKPPNA-N
Smiles	O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(OC)=C12)C=4C=C(O)C(OC)=C(C4)CC=C(C)C
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID	C00019187
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163103902
PlantCyc ID
UNPD ID
Coconut ID	CNP0424220
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)	13
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	544.554
Computed dipole moment(dipole)	6.306
Total solvent accessible surface area (SASA)	851.011
Hydrophobic component of SASA (FOSA)	450.485
Hydrophilic component of SASA (FISA)	242.522
Pie component of the SASA (PISA)	158.004
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1581.15
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	14
Free energy of solvation of dipole (dip^2/V)	0.0251513
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0367856
Globularity descriptor (glob)	0.771279
Predicted polarizability in cubic angstroms (QPpolrz)	50.285
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.049
Predicted octanol/gas partition coefficient (QPlogPoct)	31.978
Predicted water/gas partition coefficient (QPlogPw)	22.737
Predicted octanol/water partition coefficient (QPlogPo/w)	1.431
Predicted aqueous solubility (QPlogS)	-4.566
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.519
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.986
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	49.667
Predicted brain/blood partition coefficient (QPlogBB)	-2.938
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	19.273
Predicted skin permeability, log Kp (QPlogKp)	-4.184
PM3 calculated ionization potential (IP(ev))	8.76
PM3 calculated electron affinity (EA(eV))	0.481
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-0.417
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	39.766
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)	167.016
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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
P60568	IL2	Interleukin-2	T61698	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	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
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1
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
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS
T32578	DI0028	Anemia	[ICD-11: 3A00-3A9Z]	P05231	IL6
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1