Compound ID	CDAMM02071
Common name	Sphinganine 1-phosphate
IUPAC name	(2-amino-3-hydroxyoctadecyl) dihydrogen phosphate
Molecular formula	C₁₈H₄₀NO₅P

Experimental data

Retention time	8.49
Adduct	[M+H]+
Actual mz	382.272
Theoretical mz	382.271
Error	3.2
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4609

Identifiers and class information

Inchi key	YHEDRJPUIRMZMP-ZWKOTPCHSA-N
Smiles	O=P(O)(O)OCC(N)C(O)CCCCCCCCCCCCCCC
Superclass	Lipids and lipid-like molecules
Class	Sphingolipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0001383
KNApSAcK ID	C00007541
FooDB ID	FDB022594
DrugBank ID
ChEBI ID	CHEBI:16893
Pubchem Compound ID	520
PlantCyc ID	CPD-649
UNPD ID
Coconut ID	CNP0347052
LipidMAPS ID	LMSP01050002
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	22
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	381.491
Computed dipole moment(dipole)	7.644
Total solvent accessible surface area (SASA)	848.196
Hydrophobic component of SASA (FOSA)	604.422
Hydrophilic component of SASA (FISA)	239.79
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	3.984
Total solvent accesible volume (volume)	1447.71
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	7.7
Free energy of solvation of dipole (dip^2/V)	0.0403566
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0202992
Globularity descriptor (glob)	0.729664
Predicted polarizability in cubic angstroms (QPpolrz)	37.657
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.037
Predicted octanol/gas partition coefficient (QPlogPoct)	23.539
Predicted water/gas partition coefficient (QPlogPw)	13.447
Predicted octanol/water partition coefficient (QPlogPo/w)	1.377
Predicted aqueous solubility (QPlogS)	-4.161
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.632
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.017
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.843
Predicted brain/blood partition coefficient (QPlogBB)	-3.357
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.443
Predicted skin permeability, log Kp (QPlogKp)	-5.889
PM3 calculated ionization potential (IP(ev))	9.017
PM3 calculated electron affinity (EA(eV))	-0.236
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.539
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	33.684
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)	114.819
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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
P15144	ANPEP	Aminopeptidase N	T67272	SEA
P14555	PLA2G2A	Phospholipase A2 group IIA	T19160	SEA
O00206	TLR4	Toll-like receptor 4 (by homology)	T81443	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
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA
Q13822	ENPP2	Autotaxin	T63512	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
Q9H1C0	LPAR5	Lysophosphatidic acid receptor 5	T18616	SEA
O95136	S1PR2	Sphingosine 1-phosphate receptor Edg-5	T47888	SEA
O95977	S1PR4	Sphingosine 1-phosphate receptor Edg-6	T17523	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
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
Q99677	LPAR4	Lysophosphatidic acid receptor 4	T58130	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA
O60603	TLR2	Toll-like receptor 2	T82078	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T67272	DI0351	Psoriasis	[ICD-11: EA90]	P15144	ANPEP
T19160	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P14555	PLA2G2A
T81443	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	O00206	TLR4
T81443	DI0346	Prostate cancer	[ICD-11: 2C82]	O00206	TLR4
T81443	DI0375	Sepsis	[ICD-11: 1G40-1G41]	O00206	TLR4
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
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T63512	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	Q13822	ENPP2
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
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
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
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