Compound ID	CDAMM01505
Common name	Riboflavin cyclic-4\',5\'-phosphate
IUPAC name	10-[2,3-dihydroxy-3-(2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
Molecular formula	C₁₇H₁₉N₄O₈P

Experimental data

Retention time	2.89
Adduct	[M+H]+
Actual mz	439.102
Theoretical mz	439.101
Error	1.65
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6371

Identifiers and class information

Inchi key	CVZKYDYRJQYYDJ-QTZZOOGMNA-N
Smiles	O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C4OP(=O)(O)OC4)C)C
Superclass	Organoheterocyclic compounds
Class	Pteridines and derivatives

Plant source

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

External sources

HMDB ID	HMDB0059614
KNApSAcK ID
FooDB ID	FDB031146
DrugBank ID
ChEBI ID	CHEBI:15045
Pubchem Compound ID	13373846
PlantCyc ID	CPD-12658
UNPD ID
Coconut ID	CNP0001364
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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	7
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	438.333
Computed dipole moment(dipole)	9.518
Total solvent accessible surface area (SASA)	648.722
Hydrophobic component of SASA (FOSA)	243.209
Hydrophilic component of SASA (FISA)	330.482
Pie component of the SASA (PISA)	69.993
Weakly polar component of the SASA (WPSA)	5.039
Total solvent accesible volume (volume)	1180.39
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	15.9
Free energy of solvation of dipole (dip^2/V)	0.0767557
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0490194
Globularity descriptor (glob)	0.832637
Predicted polarizability in cubic angstroms (QPpolrz)	37.259
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.95
Predicted octanol/gas partition coefficient (QPlogPoct)	28.355
Predicted water/gas partition coefficient (QPlogPw)	23.982
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.443
Predicted aqueous solubility (QPlogS)	-2.361
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.907
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.766
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.843
Predicted brain/blood partition coefficient (QPlogBB)	-3.024
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.743
Predicted skin permeability, log Kp (QPlogKp)	-6.692
PM3 calculated ionization potential (IP(ev))	9.014
PM3 calculated electron affinity (EA(eV))	1.549
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-1.28
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	10.291
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)	194.986
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
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
P30542	ADORA1	Adenosine A1 receptor	T92072	SwissTargetPrediction
P08254	MMP3	Matrix metalloproteinase 3	T86702	SwissTargetPrediction
P14780	MMP9	Matrix metalloproteinase 9	T54156	SwissTargetPrediction
P03956	MMP1	Matrix metalloproteinase 1	T52450	SwissTargetPrediction
P07195	LDHB	L-lactate dehydrogenase B chain	T88057	SwissTargetPrediction
P78536	ADAM17	ADAM17	T82393	SwissTargetPrediction
P25101	EDNRA	Endothelin receptor ET-A	T23499	SwissTargetPrediction
P20839	IMPDH1	Inosine-5'-monophosphate dehydrogenase 1	T40111	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T92072	DI0319	Orthostatic hypotension	[ICD-11: BA21]	P30542	ADORA1
T86702	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P08254	MMP3
T86702	DI0179	Hepatitis virus infection	[ICD-11: 1E50-1E51]	P08254	MMP3
T86702	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P08254	MMP3
T86702	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P08254	MMP3
T86702	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P08254	MMP3
T86702	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P08254	MMP3
T86702	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P08254	MMP3
T54156	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P14780	MMP9
T54156	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P14780	MMP9
T54156	DI0395	Stomach cancer	[ICD-11: 2B72]	P14780	MMP9
T54156	DI0419	Ulcerative colitis	[ICD-11: DD71]	P14780	MMP9
T52450	DI0238	Lung cancer	[ICD-11: 2C25]	P03956	MMP1
T82393	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P78536	ADAM17
T82393	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P78536	ADAM17
T23499	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P25101	EDNRA
T23499	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P25101	EDNRA
T23499	DI0425	Urinary system clinical symptom	[ICD-11: MF8Y]	P25101	EDNRA
T40111	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P20839	IMPDH1
T40111	DI0179	Hepatitis virus infection	[ICD-11: 1E50-1E51]	P20839	IMPDH1
T40111	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	P20839	IMPDH1
T40111	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P20839	IMPDH1
T40111	DI0413	Transplant rejection	[ICD-11: NE84]	P20839	IMPDH1