Sapiol



Compound IDCDAMM01970
Common nameSapiol
IUPAC nametetratriacontan-1-ol
Molecular formulaC34H70O

Experimental data

Retention time19.53
Adduct[2M+H]2+
Actual mz495.051
Theoretical mz495.047
Error8.81
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.7088

Identifiers and class information

Inchi keyOULAJFUGPPVRBK-UHFFFAOYSA-N
SmilesOCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Pharmacokinetic properties

Number of descriptor values(#stars)13
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)33
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)494.926
Computed dipole moment(dipole)1.894
Total solvent accessible surface area (SASA)1263.4
Hydrophobic component of SASA (FOSA)1206.44
Hydrophilic component of SASA (FISA)56.968
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2212.16
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)1.7
Free energy of solvation of dipole (dip^2/V)0.0016214
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0013456
Globularity descriptor (glob)0.649882
Predicted polarizability in cubic angstroms (QPpolrz)61.187
Predicted hexadecane/gas partition coefficient (QPlogPC16)21.757
Predicted octanol/gas partition coefficient (QPlogPoct)20.484
Predicted water/gas partition coefficient (QPlogPw)-0.993
Predicted octanol/water partition coefficient (QPlogPo/w)12.265
Predicted aqueous solubility (QPlogS)-13.629
Conformation-independent predicted aqueous solubility (CIQPlogS)-8.673
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.197
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2855.42
Predicted brain/blood partition coefficient (QPlogBB)-2.324
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1537.71
Predicted skin permeability, log Kp (QPlogKp)0.599
PM3 calculated ionization potential (IP(ev))10.888
PM3 calculated electron affinity (EA(eV))-2.815
Number of likely metabolic reactions (#metab)1
Prediction of binding to human serum albumin (QPlogKhsa)3.057
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)23.197
Number of nitrogen and oxygen atoms (#NandO)1
Number of violations of Lipinski’s rule of five (RuleOfFive)1
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
P07327ADH1AAlcohol dehydrogenase alpha chainT65570SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P14555PLA2G2APhospholipase A2 group IIAT19160SEA
P04054PLA2G1BPhospholipase A2 group 1BT31479SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
Q9NRA0SPHK2Sphingosine kinase 2T31989SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
P10826RARBRetinoic acid receptor betaT61657SEA
O95136S1PR2Sphingosine 1-phosphate receptor Edg-5T47888SEA
O95977S1PR4Sphingosine 1-phosphate receptor Edg-6T17523SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
O95749GGPS1GeranyltranstransferaseT86528SEA
P40394ADH7Alcohol dehydrogenase class IVT09770SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
O60603TLR2Toll-like receptor 2T82078SEA
O95749GGPS1GeranyltranstransferaseT86528SEA
Q9UMJ8GBA1Lysosomal acid glucosylceramidaseT63243SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T65570DI0139Exposure to noxious substances harmful effect[ICD-11: NE61]P07327ADH1A
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T19160DI0062Breast cancer[ICD-11: 2C60-2C6Y]P14555PLA2G2A
T31479DI0230Leishmaniasis[ICD-11: 1F54]P04054PLA2G1B
T31479DI0335Peroxisomal disease[ICD-11: 5C57]P04054PLA2G1B
T31479DI0367Rosacea[ICD-11: ED90]P04054PLA2G1B
T31479DI0398Synthesis disorder[ICD-11: 5C52-5C59]P04054PLA2G1B
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T31989DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9NRA0SPHK2
T61657DI0225Kaposi sarcoma[ICD-11: 2B57]P10826RARB
T47888DI0419Ulcerative colitis[ICD-11: DD71]O95136S1PR2
T95923DI0146Fibrosis[ICD-11: GA14-GC01]Q9UBY5LPAR3
T95923DI0399Systemic sclerosis[ICD-11: 4A42]Q9UBY5LPAR3
T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1
T63243DI0242Lysosomal disease[ICD-11: 5C56]Q9UMJ8GBA1

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