Compound details

Octadecanamide

Compound ID	CDAMM01965
Common name	Octadecanamide
IUPAC name	octadecanamide
Molecular formula	C₁₈H₃₇NO

Experimental data

Retention time	10.49
Adduct	[M+H]+
Actual mz	284.295
Theoretical mz	284.295
Error	0.44
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5603

Identifiers and class information

Inchi key	LYRFLYHAGKPMFH-UHFFFAOYSA-N
Smiles	O=C(N)CCCCCCCCCCCCCCCCC
Superclass	Organic acids and derivatives
Class	Carboximidic acids and derivatives

Plant source

Curcuma oligantha Trimen

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0034146
KNApSAcK ID	C00037572
FooDB ID	FDB012421
DrugBank ID
ChEBI ID	CHEBI:34900
Pubchem Compound ID	31292
PlantCyc ID
UNPD ID	UNPD68544
Coconut ID	CNP0310603
LipidMAPS ID	LMFA08010003
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	16
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	283.496
Computed dipole moment(dipole)	5.219
Total solvent accessible surface area (SASA)	746.689
Hydrophobic component of SASA (FOSA)	632.128
Hydrophilic component of SASA (FISA)	114.562
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1259.75
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	2.5
Free energy of solvation of dipole (dip^2/V)	0.0216215
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0047349
Globularity descriptor (glob)	0.755465
Predicted polarizability in cubic angstroms (QPpolrz)	33.988
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.384
Predicted octanol/gas partition coefficient (QPlogPoct)	14.486
Predicted water/gas partition coefficient (QPlogPw)	6.936
Predicted octanol/water partition coefficient (QPlogPo/w)	4.488
Predicted aqueous solubility (QPlogS)	-4.881
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.187
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.114
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	408.022
Predicted brain/blood partition coefficient (QPlogBB)	-1.739
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	394.952
Predicted skin permeability, log Kp (QPlogKp)	-2.095
PM3 calculated ionization potential (IP(ev))	9.9
PM3 calculated electron affinity (EA(eV))	-1.415
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.441
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)	37.541
Van der Waals surface area (PSA)	54.444
Number of nitrogen and oxygen atoms (#NandO)	2
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
P00918	CA2	Carbonic anhydrase II	T20401	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
P14555	PLA2G2A	Phospholipase A2 group IIA	T19160	SEA
P04054	PLA2G1B	Phospholipase A2 group 1B	T31479	SEA
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SEA
P34913	EPHX2	Epoxide hydratase	T35734	SEA
P23141	CES1	Acyl coenzyme A:cholesterol acyltransferase	T76369	SEA
O00519	FAAH	Anandamide amidohydrolase	T11754	SEA
Q8NER1	TRPV1	Vanilloid receptor	T83193	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
Q6QHF9	PAOX	Polyamine oxidase	T88699	SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
P10827	THRA	Thyroid hormone receptor alpha	T79591	SEA
P10828	THRB	Thyroid hormone receptor beta-1	T98933	SEA
P37231	PPARG	Peroxisome proliferator-activated receptor gamma	T58921	SEA
P04035	HMGCR	HMG-CoA reductase	T53585	SEA
Q99685	MGLL	Monoglyceride lipase	T18664	SEA
P08842	STS	Steryl-sulfatase	T33489	SEA
P08263	GSTA1	Glutathione S-transferase A1	T17221	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
Q8TDS5	OXER1	Oxoeicosanoid receptor 1	T68834	SEA
P16109	SELP	P-selectin	T10965	SEA
Q9Y4D2	DAGLA	Sn1-specific diacylglycerol lipase alpha	T03150	SEA
Q9H228	S1PR5	Sphingosine 1-phosphate receptor Edg-8	T50089	SEA
P21453	S1PR1	Sphingosine 1-phosphate receptor Edg-1	T13852	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
Q9NRA0	SPHK2	Sphingosine kinase 2	T31989	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
P10826	RARB	Retinoic acid receptor beta	T61657	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
O60906	SMPD2	Neutral sphingomyelinase	T57316	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
Q9UJM8	HAO1	Hydroxyacid oxidase 1	T63170	SEA
Q9UP65	PLA2G4C	Cytosolic phospholipase A2 gamma	T91113	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA
P40394	ADH7	Alcohol dehydrogenase class IV	T09770	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
P37088	SCNN1A	Amiloride-sensitive sodium channel	T52173	SEA
O60603	TLR2	Toll-like receptor 2	T82078	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA
Q9UMJ8	GBA1	Lysosomal acid glucosylceramidase	T63243	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
T20401	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P00918	CA2
T20401	DI0137	Essential hypertension	[ICD-11: BA00]	P00918	CA2
T20401	DI0166	Glaucoma	[ICD-11: 9C61]	P00918	CA2
T20401	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P00918	CA2
T20401	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P00918	CA2
T20401	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00918	CA2
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
T19160	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P14555	PLA2G2A
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
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T35734	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P34913	EPHX2
T35734	DI0190	Hypertension	[ICD-11: BA00-BA04]	P34913	EPHX2
T76369	DI0335	Peroxisomal disease	[ICD-11: 5C57]	P23141	CES1
T76369	DI0398	Synthesis disorder	[ICD-11: 5C52-5C59]	P23141	CES1
T11754	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	O00519	FAAH
T83193	DI0163	General pain disorder	[ICD-11: 8E43]	Q8NER1	TRPV1
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T79591	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P10827	THRA
T79591	DI0197	Hypo-thyroidism	[ICD-11: 5A00]	P10827	THRA
T98933	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P10828	THRB
T58921	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P37231	PPARG
T58921	DI0025	Alzheimer disease	[ICD-11: 8A20]	P37231	PPARG
T58921	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P37231	PPARG
T53585	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P04035	HMGCR
T53585	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P04035	HMGCR
T53585	DI0128	Dyslipidemia	[ICD-11: 5C80-5C81]	P04035	HMGCR
T53585	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P04035	HMGCR
T53585	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P04035	HMGCR
T53585	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P04035	HMGCR
T53585	DI0324	Pain	[ICD-11: MG30-MG3Z]	P04035	HMGCR
T18664	DI0163	General pain disorder	[ICD-11: 8E43]	Q99685	MGLL
T18664	DI0409	Tic disorder	[ICD-11: 8A05]	Q99685	MGLL
T33489	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	P08842	STS
T10965	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P16109	SELP
T10965	DI0381	Sickle-cell disorder	[ICD-11: 3A51]	P16109	SELP
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
T63512	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	Q13822	ENPP2
T11241	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q99500	S1PR3
T61657	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P10826	RARB
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
T63170	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	Q9UJM8	HAO1
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
T52173	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P37088	SCNN1A
T52173	DI0190	Hypertension	[ICD-11: BA00-BA04]	P37088	SCNN1A
T52173	DI0311	Oedema	[ICD-11: MG29]	P37088	SCNN1A
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
T63243	DI0242	Lysosomal disease	[ICD-11: 5C56]	Q9UMJ8	GBA1