Compound ID	CDAMM01297
Common name	Culinariside
IUPAC name	N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-11-en-2-yl]-2-hydroxyicosanamide
Molecular formula	C₄₅H₈₇NO₁₀

Experimental data

Retention time	20.27
Adduct	[M+K]+
Actual mz	840.606
Theoretical mz	840.596
Error	11.83
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1171

Identifiers and class information

Inchi key	CBRDIWBNFRUVPT-CAPFRKAQNA-N
Smiles	O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCC=CCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC
Superclass	Lipids and lipid-like molecules
Class	Sphingolipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0035402
KNApSAcK ID
FooDB ID	FDB014077
DrugBank ID
ChEBI ID
Pubchem Compound ID	162789522
PlantCyc ID
UNPD ID
Coconut ID	CNP0003011
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	13
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)	1
Number of rotatable bonds (#rotor)	45
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	802.183
Computed dipole moment(dipole)	7.041
Total solvent accessible surface area (SASA)	1264.85
Hydrophobic component of SASA (FOSA)	1016.68
Hydrophilic component of SASA (FISA)	242.954
Pie component of the SASA (PISA)	5.217
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2651.88
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	17.8
Free energy of solvation of dipole (dip^2/V)	0.0186972
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0398039
Globularity descriptor (glob)	0.732534
Predicted polarizability in cubic angstroms (QPpolrz)	71.129
Predicted hexadecane/gas partition coefficient (QPlogPC16)	26.391
Predicted octanol/gas partition coefficient (QPlogPoct)	44.539
Predicted water/gas partition coefficient (QPlogPw)	25.282
Predicted octanol/water partition coefficient (QPlogPo/w)	4.993
Predicted aqueous solubility (QPlogS)	-3.631
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.139
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.51
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	33.864
Predicted brain/blood partition coefficient (QPlogBB)	-5.167
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	19.078
Predicted skin permeability, log Kp (QPlogKp)	-1.658
PM3 calculated ionization potential (IP(ev))	9.476
PM3 calculated electron affinity (EA(eV))	-0.935
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.43
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	44.684
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	20.381
Van der Waals surface area (PSA)	187.795
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’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
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P0DJD9	PGA5	Pepsin A	T17863	SEA
P16109	SELP	P-selectin	T10965	SEA
P14151	SELL	Leukocyte adhesion molecule-1	T60526	SEA
P17931	LGALS3	Galectin-3	T72038	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
Q92959	SLCO2A1	Prostaglandin transporter	T15518	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T10965	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P16109	SELP
T10965	DI0381	Sickle-cell disorder	[ICD-11: 3A51]	P16109	SELP
T60526	DI0037	Asthma	[ICD-11: CA23]	P14151	SELL
T60526	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P14151	SELL
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
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