Compound ID	CDAMM01384
Common name	Glycoprotein-phospho-D-mannose
IUPAC name	2,3,4,5,6-pentahydroxyhexanal
Molecular formula	C₆H₁₂O₆

Experimental data

Retention time	9.91
Adduct	[M+Na]+
Actual mz	203.05
Theoretical mz	203.052
Error	9.94
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4656

Identifiers and class information

Inchi key	GZCGUPFRVQAUEE-KVTDHHQDSA-N
Smiles	O=CC(O)C(O)C(O)C(O)CO
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

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

External sources

HMDB ID	HMDB0062473
KNApSAcK ID	C00019681
FooDB ID	FDB031288
DrugBank ID	DB01914
ChEBI ID	CHEBI:17118
Pubchem Compound ID	24749
PlantCyc ID	CPD-15374
UNPD ID	UNPD142849
Coconut ID	CNP0324595
LipidMAPS ID
NANPDB ID	NANPDB_3520

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	10
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	180.157
Computed dipole moment(dipole)	3.997
Total solvent accessible surface area (SASA)	368.873
Hydrophobic component of SASA (FOSA)	127.57
Hydrophilic component of SASA (FISA)	241.303
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	597.797
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	9.5
Free energy of solvation of dipole (dip^2/V)	0.0267314
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0515083
Globularity descriptor (glob)	0.930374
Predicted polarizability in cubic angstroms (QPpolrz)	11.349
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.645
Predicted octanol/gas partition coefficient (QPlogPoct)	14.594
Predicted water/gas partition coefficient (QPlogPw)	15.258
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.016
Predicted aqueous solubility (QPlogS)	-0.148
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.256
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.659
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	51.006
Predicted brain/blood partition coefficient (QPlogBB)	-1.898
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	19.836
Predicted skin permeability, log Kp (QPlogKp)	-5.007
PM3 calculated ionization potential (IP(ev))	10.557
PM3 calculated electron affinity (EA(eV))	-0.386
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.117
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	45.704
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)	135.415
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P36544	CHRNA7	Neuronal acetylcholine receptor protein alpha-7 subunit	T34429	SwissTargetPrediction
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SwissTargetPrediction
Q9UHC9	NPC1L1	Niemann-Pick C1-like protein 1	T33901	SwissTargetPrediction
P43116	PTGER2	Prostanoid EP2 receptor	T38529	SwissTargetPrediction
P04035	HMGCR	HMG-CoA reductase	T53585	SwissTargetPrediction
P11413	G6PD	Glucose-6-phosphate 1-dehydrogenase	T63484	SwissTargetPrediction
P04062	GBA	Beta-glucocerebrosidase	T84173	SwissTargetPrediction
P43088	PTGFR	Prostanoid FP receptor	T75797	SwissTargetPrediction
P53396	ACLY	ATP-citrate synthase	T52189	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T34429	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P36544	CHRNA7
T34429	DI0370	Schizophrenia	[ICD-11: 6A20]	P36544	CHRNA7
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T33901	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q9UHC9	NPC1L1
T38529	DI0003	Abortion	[ICD-11: JA00]	P43116	PTGER2
T38529	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P43116	PTGER2
T38529	DI0121	Diabetic foot ulcer	[ICD-11: BD54]	P43116	PTGER2
T38529	DI0166	Glaucoma	[ICD-11: 9C61]	P43116	PTGER2
T38529	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P43116	PTGER2
T38529	DI0378	Sexual dysfunction	[ICD-11: HA00-HA01]	P43116	PTGER2
T38529	DI0413	Transplant rejection	[ICD-11: NE84]	P43116	PTGER2
T53585	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P04035	HMGCR
T53585	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P04035	HMGCR
T53585	DI0128	Dyslipidemia	[ICD-11: 5C80-5C81]	P04035	HMGCR
T53585	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P04035	HMGCR
T53585	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P04035	HMGCR
T53585	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P04035	HMGCR
T53585	DI0324	Pain	[ICD-11: MG30-MG3Z]	P04035	HMGCR
T63484	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P11413	G6PD
T84173	DI0257	Metabolic disorder	[ICD-11: 5C50-5D2Z]	P04062	GBA
T75797	DI0003	Abortion	[ICD-11: JA00]	P43088	PTGFR
T75797	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P43088	PTGFR
T75797	DI0166	Glaucoma	[ICD-11: 9C61]	P43088	PTGFR
T52189	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P53396	ACLY