Compound ID	CDAMM02522
Common name	Leukotriene C4
IUPAC name	6-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Molecular formula	C₃₀H₄₇N₃O₉S

Experimental data

Retention time	26.17
Adduct	[M+H]+
Actual mz	626.317
Theoretical mz	626.31
Error	11.37
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.6136

Identifiers and class information

Inchi key	GWNVDXQDILPJIG-NXOLIXFESA-N
Smiles	O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CSC(C=CC=CC=CCC=CCCCCC)C(O)CCCC(=O)O
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0001198
KNApSAcK ID
FooDB ID	FDB022484
DrugBank ID
ChEBI ID	CHEBI:16978
Pubchem Compound ID	3907
PlantCyc ID	LEUKOTRIENE-C4
UNPD ID	UNPD62830
Coconut ID	CNP0381907
LipidMAPS ID	LMFA03020003
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	11
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	3
Number of non-conjugated amide groups (#amide)	2
Number of rotatable bonds (#rotor)	28
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	625.776
Computed dipole moment(dipole)	5.562
Total solvent accessible surface area (SASA)	1206.91
Hydrophobic component of SASA (FOSA)	652.118
Hydrophilic component of SASA (FISA)	473.936
Pie component of the SASA (PISA)	65.227
Weakly polar component of the SASA (WPSA)	15.632
Total solvent accesible volume (volume)	2133.8
Number of hydrogen bond donors (donorHB)	6.5
Number of hydrogen bond acceptors (accptHB)	12.7
Free energy of solvation of dipole (dip^2/V)	0.0144976
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0268277
Globularity descriptor (glob)	0.664138
Predicted polarizability in cubic angstroms (QPpolrz)	61.885
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.368
Predicted octanol/gas partition coefficient (QPlogPoct)	37.372
Predicted water/gas partition coefficient (QPlogPw)	26.299
Predicted octanol/water partition coefficient (QPlogPo/w)	1.023
Predicted aqueous solubility (QPlogS)	-5.608
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.072
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.167
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0
Predicted brain/blood partition coefficient (QPlogBB)	-7.851
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.001
Predicted skin permeability, log Kp (QPlogKp)	-9.399
PM3 calculated ionization potential (IP(ev))	9.151
PM3 calculated electron affinity (EA(eV))	1.068
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	-0.938
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)	56.08
Van der Waals surface area (PSA)	267.813
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P08514	ITGA2B	Integrin alpha-IIb/beta-3	T50688	SEA
O00519	FAAH	Anandamide amidohydrolase	T11754	SEA
P33527	ABCC1	Multidrug resistance-associated protein 1	T11288	SEA
P09211	GSTP1	Glutathione S-transferase Pi	T21669	SEA
P08263	GSTA1	Glutathione S-transferase A1	T17221	SEA
P04439	HLA-A	HLA class I histocompatibility antigen A-3	T08985	SEA
Q8TDS5	OXER1	Oxoeicosanoid receptor 1	T68834	SEA
Q16549	PCSK7	Subtilisin/kexin type 7	T33211	SEA
Q04760	GLO1	Glyoxalase I	T88285	SEA
Q9UPC5	GPR34	Probable G-protein coupled receptor 34	T73859	SEA
O00398	P2RY10	Putative P2Y purinoceptor 10	T00488	SEA
Q9BXC1	GPR174	Probable G-protein coupled receptor 174	T87661	SEA
Q9UBY5	LPAR3	Lysophosphatidic acid receptor Edg-7	T95923	SEA
Q92633	LPAR1	Lysophosphatidic acid receptor Edg-2	T92640	SEA
P09210	GSTA2	Glutathione S-transferase A2	T53510	SEA
P29120	PCSK1	Neuroendocrine convertase 1	T36445	SEA
Q92824	PCSK5	Proprotein convertase subtilisin/kexin type 5	T38581	SEA
Q9Y4G9	PCSK6	Proprotein convertase subtilisin/kexin type 6	T86503	SEA
O60603	TLR2	Toll-like receptor 2	T82078	SEA
Q92887	CMOAT	Multidrug resistance-associated protein 2	T61792	SEA
Q92959	SLCO2A1	Prostaglandin transporter	T15518	SEA
P16519	PCSK2	Neuroendocrine convertase 2	T97749	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T50688	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P08514	ITGA2B
T50688	DI0030	Angina pectoris	[ICD-11: BA40]	P08514	ITGA2B
T50688	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P08514	ITGA2B
T11754	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	O00519	FAAH
T11288	DI0167	Gout	[ICD-11: FA25]	P33527	ABCC1
T21669	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P09211	GSTP1
T88285	DI0210	Influenza	[ICD-11: 1E30-1E32]	Q04760	GLO1
T95923	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q9UBY5	LPAR3
T95923	DI0399	Systemic sclerosis	[ICD-11: 4A42]	Q9UBY5	LPAR3
T92640	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q92633	LPAR1
T92640	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	Q92633	LPAR1
T92640	DI0351	Psoriasis	[ICD-11: EA90]	Q92633	LPAR1
T92640	DI0399	Systemic sclerosis	[ICD-11: 4A42]	Q92633	LPAR1
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2