Compound ID	CDAMM01995
Common name	1,2,4-Nonadecanetriol
IUPAC name	nonadecane-1,2,4-triol
Molecular formula	C₁₉H₄₀O₃

Experimental data

Retention time	24.6
Adduct	[M+K]+
Actual mz	355.263
Theoretical mz	355.261
Error	4.9
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5895

Identifiers and class information

Inchi key	BADVLZPPYIABDS-UHFFFAOYNA-N
Smiles	OCC(O)CC(O)CCCCCCCCCCCCCCC
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0032112
KNApSAcK ID
FooDB ID	FDB008834
DrugBank ID
ChEBI ID
Pubchem Compound ID	10567452
PlantCyc ID
UNPD ID	UNPD189502
Coconut ID	CNP0209445
LipidMAPS ID	LMFA05000577
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	20
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	316.523
Computed dipole moment(dipole)	4.189
Total solvent accessible surface area (SASA)	783.374
Hydrophobic component of SASA (FOSA)	659.391
Hydrophilic component of SASA (FISA)	123.983
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1337.93
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	5.1
Free energy of solvation of dipole (dip^2/V)	0.0131137
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0112762
Globularity descriptor (glob)	0.749582
Predicted polarizability in cubic angstroms (QPpolrz)	34.548
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.491
Predicted octanol/gas partition coefficient (QPlogPoct)	17.322
Predicted water/gas partition coefficient (QPlogPw)	7.453
Predicted octanol/water partition coefficient (QPlogPo/w)	4.283
Predicted aqueous solubility (QPlogS)	-5.058
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.496
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.584
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	660.946
Predicted brain/blood partition coefficient (QPlogBB)	-2.113
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	316.207
Predicted skin permeability, log Kp (QPlogKp)	-1.884
PM3 calculated ionization potential (IP(ev))	10.926
PM3 calculated electron affinity (EA(eV))	-2.292
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.223
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)	63.204
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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
P04054	PLA2G1B	Phospholipase A2 group 1B	T31479	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
Q92633	LPAR1	Lysophosphatidic acid receptor Edg-2	T92640	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
O95749	GGPS1	Geranyltranstransferase	T86528	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
T31479	DI0230	Leishmaniasis	[ICD-11: 1F54]	P04054	PLA2G1B
T31479	DI0335	Peroxisomal disease	[ICD-11: 5C57]	P04054	PLA2G1B
T31479	DI0367	Rosacea	[ICD-11: ED90]	P04054	PLA2G1B
T31479	DI0398	Synthesis disorder	[ICD-11: 5C52-5C59]	P04054	PLA2G1B
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
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
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
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