Compound ID	CDAMM00412
Common name	6,7-Dimethyl-8-(1-D-ribityl)lumazine
IUPAC name	6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridine-2,4-dione
Molecular formula	C₁₃H₁₈N₄O₆

Experimental data

Retention time	61.82
Adduct	[M+H]+
Actual mz	327.126
Theoretical mz	327.13
Error	13.17
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.53

Identifiers and class information

Inchi key	SXDXRJZUAJBNFL-XKSSXDPKSA-N
Smiles	CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)C
Superclass	Organoheterocyclic compounds
Class	Pteridines and derivatives

Plant source

Baliospermum solanifolium (Burm.) Suresh

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

External sources

HMDB ID	HMDB0003826
KNApSAcK ID	C00019640
FooDB ID	FDB023230
DrugBank ID
ChEBI ID	CHEBI:17601
Pubchem Compound ID	168989
PlantCyc ID	DIMETHYL-D-RIBITYL-L
UNPD ID	UNPD181140
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	326.308
Computed dipole moment(dipole)	10.998
Total solvent accessible surface area (SASA)	541.867
Hydrophobic component of SASA (FOSA)	240.038
Hydrophilic component of SASA (FISA)	287.194
Pie component of the SASA (PISA)	14.636
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	968.704
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	12.3
Free energy of solvation of dipole (dip^2/V)	0.124874
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0507571
Globularity descriptor (glob)	0.873775
Predicted polarizability in cubic angstroms (QPpolrz)	26.974
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.557
Predicted octanol/gas partition coefficient (QPlogPoct)	24.602
Predicted water/gas partition coefficient (QPlogPw)	20.529
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.594
Predicted aqueous solubility (QPlogS)	-1.646
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.935
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.644
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	18.726
Predicted brain/blood partition coefficient (QPlogBB)	-2.487
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6.715
Predicted skin permeability, log Kp (QPlogKp)	-5.897
PM3 calculated ionization potential (IP(ev))	9.232
PM3 calculated electron affinity (EA(eV))	1.584
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.964
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	40.389
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)	171.865
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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
Q16478	GRIK5	Glutamate receptor ionotropic kainate 5	T87930	SEA
P01138	NGF	Nerve growth factor	T85670	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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