1-Heptanol



Compound IDCDAMM01847
Common name1-Heptanol
IUPAC nameheptan-1-ol
Molecular formulaC7H16O

Experimental data

Retention time1.41
Adduct[M+H]+
Actual mz117.126
Theoretical mz117.127
Error12.6
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.2953

Identifiers and class information

Inchi keyBBMCTIGTTCKYKF-UHFFFAOYSA-N
SmilesOCCCCCCC
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)6
    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)6
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)0
    Molecular weight (mol_MW)116.203
    Computed dipole moment(dipole)2.119
    Total solvent accessible surface area (SASA)378.988
    Hydrophobic component of SASA (FOSA)328.628
    Hydrophilic component of SASA (FISA)50.36
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)582.293
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)1.7
    Free energy of solvation of dipole (dip^2/V)0.0077122
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0044856
    Globularity descriptor (glob)0.889815
    Predicted polarizability in cubic angstroms (QPpolrz)13.297
    Predicted hexadecane/gas partition coefficient (QPlogPC16)4.06
    Predicted octanol/gas partition coefficient (QPlogPoct)5.545
    Predicted water/gas partition coefficient (QPlogPw)2.789
    Predicted octanol/water partition coefficient (QPlogPo/w)2.611
    Predicted aqueous solubility (QPlogS)-1.777
    Conformation-independent predicted aqueous solubility (CIQPlogS)-0.905
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.315
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)3298.63
    Predicted brain/blood partition coefficient (QPlogBB)-0.222
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1797.24
    Predicted skin permeability, log Kp (QPlogKp)-1.872
    PM3 calculated ionization potential (IP(ev))11.142
    PM3 calculated electron affinity (EA(eV))-2.918
    Number of likely metabolic reactions (#metab)1
    Prediction of binding to human serum albumin (QPlogKhsa)-0.391
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    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)22.301
    Number of nitrogen and oxygen atoms (#NandO)1
    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
    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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