Compound ID	CDAMM00776
Common name	L-Gulonolactone
IUPAC name	5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
Molecular formula	C₆H₁₀O₆

Experimental data

Retention time	0.29
Adduct	[M+H]+
Actual mz	179.055
Theoretical mz	179.055
Error	4.33
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4157

Identifiers and class information

Inchi key	SXZYCXMUPBBULW-SKNVOMKLSA-N
Smiles	O=C1OC(C(O)CO)C(O)C1O
Superclass	Organoheterocyclic compounds
Class	Lactones

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0003466
KNApSAcK ID	C00007388
FooDB ID	FDB023179
DrugBank ID
ChEBI ID	CHEBI:15895
Pubchem Compound ID	608
PlantCyc ID	L-GULONO-1-4-LACTONE
UNPD ID	UNPD158855
Coconut ID	CNP0339002
LipidMAPS ID
NANPDB ID

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)	6
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	178.141
Computed dipole moment(dipole)	6.051
Total solvent accessible surface area (SASA)	358.934
Hydrophobic component of SASA (FOSA)	119.556
Hydrophilic component of SASA (FISA)	239.378
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	564.783
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	9.8
Free energy of solvation of dipole (dip^2/V)	0.0648218
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0546062
Globularity descriptor (glob)	0.920602
Predicted polarizability in cubic angstroms (QPpolrz)	12.596
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.183
Predicted octanol/gas partition coefficient (QPlogPoct)	15.817
Predicted water/gas partition coefficient (QPlogPw)	16.399
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.224
Predicted aqueous solubility (QPlogS)	-0.763
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.292
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.817
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	53.197
Predicted brain/blood partition coefficient (QPlogBB)	-1.681
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	20.758
Predicted skin permeability, log Kp (QPlogKp)	-5.355
PM3 calculated ionization potential (IP(ev))	10.852
PM3 calculated electron affinity (EA(eV))	-0.792
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.989
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	44.816
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)	125.444
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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
O43570	CA12	Carbonic anhydrase XII	T16987	SwissTargetPrediction
Q16790	CA9	Carbonic anhydrase IX	T64567	SwissTargetPrediction
P00915	CA1	Carbonic anhydrase I	T13201	SwissTargetPrediction
Q8IXJ6	SIRT2	NAD-dependent deacetylase sirtuin 2	T83904	SwissTargetPrediction
O43451	MGAM	Maltase-glucoamylase	T92777	SwissTargetPrediction
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SwissTargetPrediction
P08183	ABCB1	P-glycoprotein 1	T25258	SwissTargetPrediction
P25105	PTAFR	Platelet activating factor receptor	T87023	SwissTargetPrediction
P24723	PRKCH	Protein kinase C eta	T40149	SwissTargetPrediction
P04035	HMGCR	HMG-CoA reductase	T53585	SwissTargetPrediction
Q02156	PRKCE	Protein kinase C epsilon	T00895	SwissTargetPrediction
P49810	PSEN2	Gamma-secretase	T99204	SwissTargetPrediction
Q05655	PRKCD	Protein kinase C delta	T44861	SwissTargetPrediction
P06737	PYGL	Liver glycogen phosphorylase	T19184	SwissTargetPrediction
Q13976	PRKG1	cGMP-dependent protein kinase 1 beta	T78543	SwissTargetPrediction
Q04759	PRKCQ	Protein kinase C theta	T23995	SwissTargetPrediction
P05129	PRKCG	Protein kinase C gamma	T47107	SwissTargetPrediction
Q9HBA0	TRPV4	Transient receptor potential cation channel subfamily V member 4	T64213	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T13201	DI0166	Glaucoma	[ICD-11: 9C61]	P00915	CA1
T13201	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00915	CA1
T83904	DI0365	Retinopathy	[ICD-11: 9B71]	Q8IXJ6	SIRT2
T92777	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	O43451	MGAM
T92777	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	O43451	MGAM
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1
T87023	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P25105	PTAFR
T40149	DI0184	Human immunodeficiency virus disease	[ICD-11: 1C60-1C62]	P24723	PRKCH
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
T00895	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	Q02156	PRKCE
T00895	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q02156	PRKCE
T99204	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P49810	PSEN2
T99204	DI0380	Shoulder lesion	[ICD-11: FB53]	P49810	PSEN2
T99204	DI0390	Soft tissue disorder	[ICD-11: FB56]	P49810	PSEN2
T44861	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	Q05655	PRKCD
T23995	DI0413	Transplant rejection	[ICD-11: NE84]	Q04759	PRKCQ
T47107	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P05129	PRKCG
T47107	DI0248	Mastocytosis	[ICD-11: 2A21]	P05129	PRKCG
T64213	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	Q9HBA0	TRPV4
T64213	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	Q9HBA0	TRPV4
T64213	DI0183	Hodgkin lymphoma	[ICD-11: 2B30]	Q9HBA0	TRPV4