Compound ID	CDAMM01777
Common name	4a-Hydroxytetrahydrobiopterin
IUPAC name	2-amino-6-(1,2-dihydroxypropyl)-4a-hydroxy-3,5,6,7-tetrahydropteridin-4-one
Molecular formula	C₉H₁₅N₅O₄

Experimental data

Retention time	3.75
Adduct	[M+K]+
Actual mz	296.076
Theoretical mz	296.075
Error	1.83
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1989

Identifiers and class information

Inchi key	KJKIEFUPAPPGBC-UHFFFAOYNA-N
Smiles	O=C1N=C(N=C2NCC(NC12O)C(O)C(O)C)N
Superclass	Organoheterocyclic compounds
Class	Pteridines and derivatives

Plant source

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

External sources

HMDB ID	HMDB0002281
KNApSAcK ID
FooDB ID	FDB030533
DrugBank ID
ChEBI ID	CHEBI:15374
Pubchem Compound ID	135476778
PlantCyc ID	CPD-5881
UNPD ID
Coconut ID	CNP0082951
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
Number of non-conjugated amine groups (#amine)	1
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)	6
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	257.249
Computed dipole moment(dipole)	6.445
Total solvent accessible surface area (SASA)	465.573
Hydrophobic component of SASA (FOSA)	157.939
Hydrophilic component of SASA (FISA)	293.289
Pie component of the SASA (PISA)	14.345
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	776.149
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	10.15
Free energy of solvation of dipole (dip^2/V)	0.0535187
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0576802
Globularity descriptor (glob)	0.877284
Predicted polarizability in cubic angstroms (QPpolrz)	21.192
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.185
Predicted octanol/gas partition coefficient (QPlogPoct)	23.44
Predicted water/gas partition coefficient (QPlogPw)	21.858
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.665
Predicted aqueous solubility (QPlogS)	-0.483
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.304
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.312
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4.088
Predicted brain/blood partition coefficient (QPlogBB)	-1.94
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.434
Predicted skin permeability, log Kp (QPlogKp)	-8.361
PM3 calculated ionization potential (IP(ev))	9.005
PM3 calculated electron affinity (EA(eV))	0.776
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.89
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	9.328
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)	163.532
Number of nitrogen and oxygen atoms (#NandO)	9
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
P00439	PAH	Phenylalanine hydroxylase	T76213	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T76213	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P00439	PAH