Compound ID	CDAMM00432
Common name	Formononetin 7-O-(2'',6''-di-O-(E-p-coumaroyl)glucoside)
IUPAC name	[3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
Molecular formula	C₄₀H₃₄O₁₃

Experimental data

Retention time	15.31
Adduct	[M+H]+
Actual mz	723.201
Theoretical mz	723.207
Error	9.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3033

Identifiers and class information

Inchi key	GSUCRXNVNQIYKV-CZJQLYNQNA-N
Smiles	O=C(OCC1OC(OC2=CC=C3C(=O)C(=COC3=C2)C=4C=CC(OC)=CC4)C(OC(=O)C=CC5=CC=C(O)C=C5)C(O)C1O)C=CC6=CC=C(O)C=C6
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids

Plant source

Bacopa monnieri (L.) Pennell

External sources

HMDB ID
KNApSAcK ID	C00019722
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163104186
PlantCyc ID
UNPD ID
Coconut ID	CNP0424472
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	17
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	722.701
Computed dipole moment(dipole)	5.099
Total solvent accessible surface area (SASA)	976.153
Hydrophobic component of SASA (FOSA)	210.81
Hydrophilic component of SASA (FISA)	269.339
Pie component of the SASA (PISA)	496.004
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1955.8
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	14.6
Free energy of solvation of dipole (dip^2/V)	0.0132918
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0299133
Globularity descriptor (glob)	0.774812
Predicted polarizability in cubic angstroms (QPpolrz)	65.938
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.644
Predicted octanol/gas partition coefficient (QPlogPoct)	36.9
Predicted water/gas partition coefficient (QPlogPw)	23.763
Predicted octanol/water partition coefficient (QPlogPo/w)	3.789
Predicted aqueous solubility (QPlogS)	-5.687
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.53
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.541
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	27.654
Predicted brain/blood partition coefficient (QPlogBB)	-3.452
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10.235
Predicted skin permeability, log Kp (QPlogKp)	-3.104
PM3 calculated ionization potential (IP(ev))	8.785
PM3 calculated electron affinity (EA(eV))	0.959
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.227
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	49.016
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)	210.955
Number of nitrogen and oxygen atoms (#NandO)	13
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
Q16790	CA9	Carbonic anhydrase IX	T64567	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	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
O43826	SLC37A4	Glucose-6-phosphate translocase	T47306	SEA
P49862	KLK7	Kallikrein-7	T79155	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
T53378	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P22748	CA4
T53378	DI0166	Glaucoma	[ICD-11: 9C61]	P22748	CA4
T53378	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P22748	CA4
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
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1