Compound ID	CDAMM01310
Common name	Formononetin 7-O-rutinoside
IUPAC name	3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
Molecular formula	C₂₈H₃₂O₁₃

Experimental data

Retention time	0.47
Adduct	[2M+H]+
Actual mz	1153.38
Theoretical mz	1153.38
Error	2.36
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9183

Identifiers and class information

Inchi key	ZSCRYAYQFLBRDF-OEPCLMMTNA-N
Smiles	O=C1C(=COC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC=C12)C=5C=CC(OC)=CC5
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids

Plant source

Cinnamomum verum J. Presl

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00010081
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:85135
Pubchem Compound ID	162897031
PlantCyc ID
UNPD ID	UNPD16843
Coconut ID	CNP0164616
LipidMAPS ID	LMPK12050018
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)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	576.553
Computed dipole moment(dipole)	4.564
Total solvent accessible surface area (SASA)	825.093
Hydrophobic component of SASA (FOSA)	336.672
Hydrophilic component of SASA (FISA)	242.603
Pie component of the SASA (PISA)	245.817
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1579.35
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	19.3
Free energy of solvation of dipole (dip^2/V)	0.0131863
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0572968
Globularity descriptor (glob)	0.794903
Predicted polarizability in cubic angstroms (QPpolrz)	51.052
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.711
Predicted octanol/gas partition coefficient (QPlogPoct)	36.665
Predicted water/gas partition coefficient (QPlogPw)	29.957
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.449
Predicted aqueous solubility (QPlogS)	-2.949
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.171
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.023
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	49.578
Predicted brain/blood partition coefficient (QPlogBB)	-2.78
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	19.236
Predicted skin permeability, log Kp (QPlogKp)	-3.877
PM3 calculated ionization potential (IP(ev))	8.596
PM3 calculated electron affinity (EA(eV))	0.3
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-1.135
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	15.782
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)	196.32
Number of nitrogen and oxygen atoms (#NandO)	13
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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P01375	TNF	TNF-alpha	T20178	SwissTargetPrediction
P60568	IL2	Interleukin-2	T61698	SwissTargetPrediction and SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SwissTargetPrediction and SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
Q15391	P2RY14	Purinergic receptor P2Y14	T16555	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
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
T20178	DI0035	Arterial occlusive disease	[ICD-11: BD40]	P01375	TNF
T20178	DI0274	Multiple myeloma	[ICD-11: 2A83]	P01375	TNF
T20178	DI0351	Psoriasis	[ICD-11: EA90]	P01375	TNF
T20178	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P01375	TNF
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
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
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