Compound ID	CDAMM01330
Common name	Panaxydol linoleate
IUPAC name	8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl octadeca-9,12-dienoate
Molecular formula	C₃₅H₅₄O₃

Experimental data

Retention time	19.33
Adduct	[M+H]+
Actual mz	523.414
Theoretical mz	523.414
Error	0.15
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2382

Identifiers and class information

Inchi key	MGQITZGZKLABCX-XUPYMNJSNA-N
Smiles	O=C(OC(C#CC#CCC1OC1CCCCCCC)C=C)CCCCCCCC=CCC=CCCCCC
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID	HMDB0041205
KNApSAcK ID
FooDB ID	FDB021104
DrugBank ID
ChEBI ID
Pubchem Compound ID	163010617
PlantCyc ID
UNPD ID	UNPD109621
Coconut ID	CNP0285672
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	25
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	522.81
Computed dipole moment(dipole)	2.419
Total solvent accessible surface area (SASA)	1243.82
Hydrophobic component of SASA (FOSA)	1069.79
Hydrophilic component of SASA (FISA)	45.66
Pie component of the SASA (PISA)	128.372
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2162.59
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0027061
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.650213
Predicted polarizability in cubic angstroms (QPpolrz)	65.566
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.865
Predicted octanol/gas partition coefficient (QPlogPoct)	22.229
Predicted water/gas partition coefficient (QPlogPw)	2.322
Predicted octanol/water partition coefficient (QPlogPo/w)	11.29
Predicted aqueous solubility (QPlogS)	-13.623
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.191
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.804
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3655.14
Predicted brain/blood partition coefficient (QPlogBB)	-1.663
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2008.09
Predicted skin permeability, log Kp (QPlogKp)	0.491
PM3 calculated ionization potential (IP(ev))	9.854
PM3 calculated electron affinity (EA(eV))	-0.067
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	2.764
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)	47.94
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
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
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SEA
P21554	CNR1	Cannabinoid receptor 1 (by homology)	T76685	SEA
O00519	FAAH	Anandamide amidohydrolase	T11754	SEA
P04035	HMGCR	HMG-CoA reductase	T53585	SEA
Q02156	PRKCE	Protein kinase C epsilon	T00895	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
Q8TDS5	OXER1	Oxoeicosanoid receptor 1	T68834	SEA
Q9Y4D2	DAGLA	Sn1-specific diacylglycerol lipase alpha	T03150	SEA
Q13822	ENPP2	Autotaxin	T63512	SEA
Q9HBW0	LPAR2	Lysophosphatidic acid receptor Edg-4	T39380	SEA
P43657	LPAR6	Lysophosphatidic acid receptor 6	T13484	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
Q9UP65	PLA2G4C	Cytosolic phospholipase A2 gamma	T91113	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T76685	DI0031	Anorexia nervosa	[ICD-11: 6B80]	P21554	CNR1
T76685	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P21554	CNR1
T76685	DI0308	Obesity	[ICD-11: 5B80-5B81]	P21554	CNR1
T11754	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	O00519	FAAH
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
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T63512	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	Q13822	ENPP2
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