Compound ID	CDAMM00271
Common name	Riboflavin
IUPAC name	7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
Molecular formula	C₁₇H₂₀N₄O₆

Experimental data

Retention time	31.04
Adduct	[M+H]+
Actual mz	377.148
Theoretical mz	377.146
Error	6.46
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.05

Identifiers and class information

Inchi key	SFUVCMKSYKHYLD-FNORWQNLSA-N
Smiles	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Superclass	Phenylpropanoids and polyketides
Class	Cinnamic acids and derivatives

Plant source

Tribulus terrestris L.

External sources

HMDB ID	HMDB0000244
KNApSAcK ID	C00001552
FooDB ID	FDB012160
DrugBank ID	DB00140
ChEBI ID	CHEBI:17015
Pubchem Compound ID	493570
PlantCyc ID	RIBOFLAVIN
UNPD ID	UNPD100727
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)	9
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	376.368
Computed dipole moment(dipole)	6.995
Total solvent accessible surface area (SASA)	650.181
Hydrophobic component of SASA (FOSA)	253.964
Hydrophilic component of SASA (FISA)	326.382
Pie component of the SASA (PISA)	69.834
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1135.08
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	12.3
Free energy of solvation of dipole (dip^2/V)	0.0431074
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0423015
Globularity descriptor (glob)	0.809372
Predicted polarizability in cubic angstroms (QPpolrz)	34.16
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.681
Predicted octanol/gas partition coefficient (QPlogPoct)	26.102
Predicted water/gas partition coefficient (QPlogPw)	21.432
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.09
Predicted aqueous solubility (QPlogS)	-2.853
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.963
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.95
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	7.958
Predicted brain/blood partition coefficient (QPlogBB)	-3.301
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.663
Predicted skin permeability, log Kp (QPlogKp)	-6.425
PM3 calculated ionization potential (IP(ev))	9.214
PM3 calculated electron affinity (EA(eV))	1.71
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.848
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	36.687
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)	176.997
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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
P00390	GSR	Glutathione reductase	T30803	SEA
P01138	NGF	Nerve growth factor	T85670	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T30803	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P00390	GSR
T85670	DI0087	Chronic pain	[ICD-11: MG30]	P01138	NGF
T85670	DI0163	General pain disorder	[ICD-11: 8E43]	P01138	NGF
T85670	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P01138	NGF
T85670	DI0324	Pain	[ICD-11: MG30-MG3Z]	P01138	NGF