Compound ID	CDAMM00141
Common name	1-Acetoxy-2-hydroxy-16-heptadecen-4-one
IUPAC name	(2-hydroxy-4-oxoheptadec-16-enyl) acetate
Molecular formula	C₁₉H₃₄O₄

Experimental data

Retention time	57.46
Adduct	[M+NH4]+
Actual mz	344.279
Theoretical mz	344.28
Error	0.95
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.1545

Identifiers and class information

Inchi key	MSSXBCMVFDVFJB-UHFFFAOYNA-N
Smiles	CC(=O)OCC(CC(=O)CCCCCCCCCCCC=C)O
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0031006
KNApSAcK ID
FooDB ID	FDB002995
DrugBank ID
ChEBI ID
Pubchem Compound ID	56968446
PlantCyc ID
UNPD ID	UNPD7923
Coconut ID	CNP0318810
LipidMAPS ID	LMFA05000594
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)	17
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	326.475
Computed dipole moment(dipole)	3.55
Total solvent accessible surface area (SASA)	789.779
Hydrophobic component of SASA (FOSA)	604.97
Hydrophilic component of SASA (FISA)	140.675
Pie component of the SASA (PISA)	44.133
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1339.93
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4.7
Free energy of solvation of dipole (dip^2/V)	0.0094038
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.744244
Predicted polarizability in cubic angstroms (QPpolrz)	36.976
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.294
Predicted octanol/gas partition coefficient (QPlogPoct)	13.771
Predicted water/gas partition coefficient (QPlogPw)	3.756
Predicted octanol/water partition coefficient (QPlogPo/w)	4.826
Predicted aqueous solubility (QPlogS)	-5.955
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.826
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.881
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	459.068
Predicted brain/blood partition coefficient (QPlogBB)	-2.154
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	213.245
Predicted skin permeability, log Kp (QPlogKp)	-2.325
PM3 calculated ionization potential (IP(ev))	10.204
PM3 calculated electron affinity (EA(eV))	-0.312
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.529
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	86.116
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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
Q9HBW0	LPAR2	Lysophosphatidic acid receptor Edg-4	T39380	SEA
P43657	LPAR6	Lysophosphatidic acid receptor 6	T13484	SEA
Q9H1C0	LPAR5	Lysophosphatidic acid receptor 5	T18616	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
Q99677	LPAR4	Lysophosphatidic acid receptor 4	T58130	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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