Compound ID	CDAMM02047
Common name	Dihydroneopterin triphosphate
IUPAC name	[[3-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
Molecular formula	C₉H₁₆N₅O₁₃P₃

Experimental data

Retention time	19.49
Adduct	[2M+H]2+
Actual mz	495.498
Theoretical mz	495.5
Error	3.71
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.661

Identifiers and class information

Inchi key	DGGUVLXVLHAAGT-XINAWCOVSA-N
Smiles	O=C1NC(=NC=2NCC(=NC12)C(O)C(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N
Superclass	Organoheterocyclic compounds
Class	Pteridines and derivatives

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0000980
KNApSAcK ID	C00007510
FooDB ID	FDB022349
DrugBank ID
ChEBI ID	CHEBI:18372
Pubchem Compound ID	135402027
PlantCyc ID	DIHYDRONEOPTERIN-P3
UNPD ID
Coconut ID	CNP0085582
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)	4
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	15
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	495.172
Computed dipole moment(dipole)	10.847
Total solvent accessible surface area (SASA)	659.639
Hydrophobic component of SASA (FOSA)	91.212
Hydrophilic component of SASA (FISA)	537.44
Pie component of the SASA (PISA)	19.742
Weakly polar component of the SASA (WPSA)	11.245
Total solvent accesible volume (volume)	1184.53
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	19.2
Free energy of solvation of dipole (dip^2/V)	0.0993307
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0650849
Globularity descriptor (glob)	0.820773
Predicted polarizability in cubic angstroms (QPpolrz)	31.808
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.365
Predicted octanol/gas partition coefficient (QPlogPoct)	30.655
Predicted water/gas partition coefficient (QPlogPw)	28.026
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.531
Predicted aqueous solubility (QPlogS)	-0.769
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.25
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	2.704
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.001
Predicted brain/blood partition coefficient (QPlogBB)	-5.632
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0
Predicted skin permeability, log Kp (QPlogKp)	-9.915
PM3 calculated ionization potential (IP(ev))	7.172
PM3 calculated electron affinity (EA(eV))	0.513
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-2.461
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	313.421
Number of nitrogen and oxygen atoms (#NandO)	18
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
P0DMS8	ADORA3	Adenosine A3 receptor	T36059	SwissTargetPrediction
P49137	MAPKAPK2	MAP kinase-activated protein kinase 2	T21307	SwissTargetPrediction
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
P0DMV8	HSPA1A	Heat shock 70 kDa protein 1	T49639	SwissTargetPrediction
P12931	SRC	Tyrosine-protein kinase SRC	T85943	SwissTargetPrediction
P47900	P2RY1	Purinergic receptor P2Y1	T67818	SwissTargetPrediction
P41231	P2RY2	Purinergic receptor P2Y2	T93515	SwissTargetPrediction
Q15077	P2RY6	Pyrimidinergic receptor P2Y6	T90782	SwissTargetPrediction
P63000	RAC1	Ras-related C3 botulinum toxin substrate 1	T88752	SEA
P00439	PAH	Phenylalanine hydroxylase	T76213	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T36059	DI0351	Psoriasis	[ICD-11: EA90]	P0DMS8	ADORA3
T36059	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P0DMS8	ADORA3
T21307	DI0011	Acute laryngitis/tracheitis	[ICD-11: CA05]	P49137	MAPKAPK2
T21307	DI0181	Hidradenitis suppurativa	[ICD-11: ED92]	P49137	MAPKAPK2
T21307	DI0269	Monogenic autoinflammatory syndrome	[ICD-11: 4A60]	P49137	MAPKAPK2
T21307	DI0334	Peritoneal cancer	[ICD-11: 2C51]	P49137	MAPKAPK2
T21307	DI0352	Psoriatic arthritis	[ICD-11: FA21]	P49137	MAPKAPK2
T21307	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P49137	MAPKAPK2
T21307	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P49137	MAPKAPK2
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T49639	DI0121	Diabetic foot ulcer	[ICD-11: BD54]	P0DMV8	HSPA1A
T49639	DI0180	Herpes simplex infection	[ICD-11: 1F00]	P0DMV8	HSPA1A
T49639	DI0231	Leukaemia	[ICD-11: 2A60-2B33]	P0DMV8	HSPA1A
T49639	DI0244	Malignant digestive organ neoplasm	[ICD-11: 2C11]	P0DMV8	HSPA1A
T49639	DI0260	Metastatic malignant neoplasm	[ICD-11: 2D50-2E09]	P0DMV8	HSPA1A
T49639	DI0298	Neuropathy	[ICD-11: 8C0Z]	P0DMV8	HSPA1A
T49639	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P0DMV8	HSPA1A
T49639	DI0395	Stomach cancer	[ICD-11: 2B72]	P0DMV8	HSPA1A
T85943	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P12931	SRC
T85943	DI0220	Ischemia	[ICD-11: 8B10-8B11]	P12931	SRC
T85943	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	P12931	SRC
T85943	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P12931	SRC
T93515	DI0436	Visual system disease	[ICD-11: 9E1Z]	P41231	P2RY2
T90782	DI0025	Alzheimer disease	[ICD-11: 8A20]	Q15077	P2RY6
T88752	DI0025	Alzheimer disease	[ICD-11: 8A20]	P63000	RAC1
T76213	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P00439	PAH