Compound ID	CDAMM00119
Common name	Sphinganine
IUPAC name	(2S,3R)-2-aminooctadecane-1,3-diol
Molecular formula	C₁₈H₃₉NO₂

Experimental data

Retention time	56.65
Adduct	[M+H]+
Actual mz	302.306
Theoretical mz	302.305
Error	2.15
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5833

Identifiers and class information

Inchi key	OTKJDMGTUTTYMP-ZVOYONDMNA-N
Smiles	CCCCCCCCCCCCCCCC(C(CO)N)O
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds

Plant source

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

Moeroris amara (Schumach. & Thonn.) R.W.Bouman

External sources

HMDB ID	HMDB0000269
KNApSAcK ID	C00007540
FooDB ID	FDB021924
DrugBank ID
ChEBI ID	CHEBI:16566
Pubchem Compound ID	91486
PlantCyc ID	CPD-13612
UNPD ID	UNPD11588
Coconut ID	CNP0239767
LipidMAPS ID	LMSP01020001
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
Number of non-conjugated amine groups (#amine)	1
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)	19
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	301.512
Computed dipole moment(dipole)	1.357
Total solvent accessible surface area (SASA)	752.537
Hydrophobic component of SASA (FOSA)	624.252
Hydrophilic component of SASA (FISA)	128.285
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1284.85
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	4.4
Free energy of solvation of dipole (dip^2/V)	0.0014334
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0116938
Globularity descriptor (glob)	0.759518
Predicted polarizability in cubic angstroms (QPpolrz)	33.066
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.165
Predicted octanol/gas partition coefficient (QPlogPoct)	17.813
Predicted water/gas partition coefficient (QPlogPw)	8.404
Predicted octanol/water partition coefficient (QPlogPo/w)	3.439
Predicted aqueous solubility (QPlogS)	-3.424
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.279
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.149
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	150.064
Predicted brain/blood partition coefficient (QPlogBB)	-1.666
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	70.45
Predicted skin permeability, log Kp (QPlogKp)	-4.122
PM3 calculated ionization potential (IP(ev))	9.297
PM3 calculated electron affinity (EA(eV))	-2.548
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.132
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	86.032
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)	67.212
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

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
P15144	ANPEP	Aminopeptidase N	T67272	SEA
P00813	ADA	Adenosine deaminase	T03661	SEA
P0DJD9	PGA5	Pepsin A	T17863	SEA
Q9H228	S1PR5	Sphingosine 1-phosphate receptor Edg-8	T50089	SEA
P21453	S1PR1	Sphingosine 1-phosphate receptor Edg-1	T13852	SEA
Q9NRA0	SPHK2	Sphingosine kinase 2	T31989	SEA
Q9HBW0	LPAR2	Lysophosphatidic acid receptor Edg-4	T39380	SEA
Q99500	S1PR3	Sphingosine 1-phosphate receptor Edg-3	T11241	SEA
P43657	LPAR6	Lysophosphatidic acid receptor 6	T13484	SEA
O95136	S1PR2	Sphingosine 1-phosphate receptor Edg-5	T47888	SEA
O95977	S1PR4	Sphingosine 1-phosphate receptor Edg-6	T17523	SEA
Q9UBY5	LPAR3	Lysophosphatidic acid receptor Edg-7	T95923	SEA
Q99677	LPAR4	Lysophosphatidic acid receptor 4	T58130	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	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
T67272	DI0351	Psoriasis	[ICD-11: EA90]	P15144	ANPEP
T03661	DI0016	Adaptive immunity immunodeficiency	[ICD-11: 4A01]	P00813	ADA
T03661	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P00813	ADA
T03661	DI0249	Mature B-cell leukaemia	[ICD-11: 2A82]	P00813	ADA
T50089	DI0275	Multiple sclerosis	[ICD-11: 8A40]	Q9H228	S1PR5
T13852	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P21453	S1PR1
T13852	DI0419	Ulcerative colitis	[ICD-11: DD71]	P21453	S1PR1
T31989	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9NRA0	SPHK2
T11241	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q99500	S1PR3
T47888	DI0419	Ulcerative colitis	[ICD-11: DD71]	O95136	S1PR2
T95923	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q9UBY5	LPAR3
T95923	DI0399	Systemic sclerosis	[ICD-11: 4A42]	Q9UBY5	LPAR3
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
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2