Compound ID	CDAMM01546
Common name	N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol
IUPAC name	2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)docosanamide
Molecular formula	C₄₀H₈₁NO₅

Experimental data

Retention time	21.61
Adduct	[M+H]+
Actual mz	656.614
Theoretical mz	656.618
Error	6.97
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3482

Identifiers and class information

Inchi key	XJDLBNONNWFVMN-UHFFFAOYNA-N
Smiles	O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCC
Superclass	Lipids and lipid-like molecules
Class	Sphingolipids

Plant source

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

External sources

HMDB ID	HMDB0035469
KNApSAcK ID
FooDB ID	FDB014154
DrugBank ID
ChEBI ID	CHEBI:67025
Pubchem Compound ID	25201875
PlantCyc ID
UNPD ID	UNPD171911
Coconut ID	CNP0139865
LipidMAPS ID	LMSP02030018
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	12
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)	41
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	656.084
Computed dipole moment(dipole)	6.878
Total solvent accessible surface area (SASA)	1463.56
Hydrophobic component of SASA (FOSA)	1275.71
Hydrophilic component of SASA (FISA)	187.846
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2636.73
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	9.3
Free energy of solvation of dipole (dip^2/V)	0.0179401
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0142088
Globularity descriptor (glob)	0.630664
Predicted polarizability in cubic angstroms (QPpolrz)	73.042
Predicted hexadecane/gas partition coefficient (QPlogPC16)	28.288
Predicted octanol/gas partition coefficient (QPlogPoct)	35.081
Predicted water/gas partition coefficient (QPlogPw)	13.64
Predicted octanol/water partition coefficient (QPlogPo/w)	9.173
Predicted aqueous solubility (QPlogS)	-11.067
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.799
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.134
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	108.056
Predicted brain/blood partition coefficient (QPlogBB)	-5.056
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	70.045
Predicted skin permeability, log Kp (QPlogKp)	-1.045
PM3 calculated ionization potential (IP(ev))	9.539
PM3 calculated electron affinity (EA(eV))	-1.284
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	1.414
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.138
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	22.727
Van der Waals surface area (PSA)	118.4
Number of nitrogen and oxygen atoms (#NandO)	6
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
P07327	ADH1A	Alcohol dehydrogenase alpha chain	T65570	SEA
P08254	MMP3	Matrix metalloproteinase 3	T86702	SEA
P0DJD9	PGA5	Pepsin A	T17863	SEA
O95136	S1PR2	Sphingosine 1-phosphate receptor Edg-5	T47888	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA
O60603	TLR2	Toll-like receptor 2	T82078	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T65570	DI0139	Exposure to noxious substances harmful effect	[ICD-11: NE61]	P07327	ADH1A
T86702	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P08254	MMP3
T86702	DI0179	Hepatitis virus infection	[ICD-11: 1E50-1E51]	P08254	MMP3
T86702	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P08254	MMP3
T86702	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P08254	MMP3
T86702	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P08254	MMP3
T86702	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P08254	MMP3
T86702	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P08254	MMP3
T47888	DI0419	Ulcerative colitis	[ICD-11: DD71]	O95136	S1PR2
T86528	DI0057	Bone paget disease	[ICD-11: FB85]	O95749	GGPS1
T86528	DI0237	Low bone mass disorder	[ICD-11: FB83]	O95749	GGPS1
T86528	DI0267	Mineral excesses	[ICD-11: 5B91]	O95749	GGPS1
T86528	DI0281	Musculoskeletal disorder	[ICD-11: FA00-FC0Z]	O95749	GGPS1
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2