Lanceolitol A7



Compound IDCDAMM03011
Common nameLanceolitol A7
IUPAC name[2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] icosanoate
Molecular formulaC31H58O11

Experimental data

Retention time19.45
Adduct[M+H]+
Actual mz607.41
Theoretical mz607.405
Error7.61
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.9527

Identifiers and class information

Inchi keyXBMWPUJNCJDGGT-YJOSPMTENA-N
SmilesO=C(OC1C(O)C(O)C(O)C(O)C1OC2OCC(O)C(O)C2O)CCCCCCCCCCCCCCCCCCC
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)10
    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)28
    Number of reactive functional groups (#rtvFG)2
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)606.793
    Computed dipole moment(dipole)7.138
    Total solvent accessible surface area (SASA)1107.68
    Hydrophobic component of SASA (FOSA)825.836
    Hydrophilic component of SASA (FISA)281.846
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)2053.53
    Number of hydrogen bond donors (donorHB)7
    Number of hydrogen bond acceptors (accptHB)17.3
    Free energy of solvation of dipole (dip^2/V)0.024812
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0413219
    Globularity descriptor (glob)0.70537
    Predicted polarizability in cubic angstroms (QPpolrz)58.049
    Predicted hexadecane/gas partition coefficient (QPlogPC16)21.864
    Predicted octanol/gas partition coefficient (QPlogPoct)38.563
    Predicted water/gas partition coefficient (QPlogPw)25.418
    Predicted octanol/water partition coefficient (QPlogPo/w)2.05
    Predicted aqueous solubility (QPlogS)-4.91
    Conformation-independent predicted aqueous solubility (CIQPlogS)-4.35
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.299
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)21.045
    Predicted brain/blood partition coefficient (QPlogBB)-4.901
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)7.619
    Predicted skin permeability, log Kp (QPlogKp)-4.026
    PM3 calculated ionization potential (IP(ev))10.477
    PM3 calculated electron affinity (EA(eV))-0.48
    Number of likely metabolic reactions (#metab)8
    Prediction of binding to human serum albumin (QPlogKhsa)-0.739
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)23.757
    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)200.403
    Number of nitrogen and oxygen atoms (#NandO)11
    Number of violations of Lipinski’s rule of five (RuleOfFive)3
    Number of violations of Jorgensen’s rule of three (RuleOfThree)2

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SEA
    P21554CNR1Cannabinoid receptor 1 (by homology)T76685SEA
    O00519FAAHAnandamide amidohydrolaseT11754SEA
    P25021HRH2Histamine H2 receptorT30985SEA
    P35367HRH1Histamine H1 receptorT77913SEA
    O00206TLR4Toll-like receptor 4 (by homology)T81443SEA
    P10827THRAThyroid hormone receptor alphaT79591SEA
    P10828THRBThyroid hormone receptor beta-1T98933SEA
    P15692VEGFAVascular endothelial growth factor AT20761SEA
    P05230FGF1Acidic fibroblast growth factorT18639SEA
    P09038FGF2Basic fibroblast growth factorT31621SEA
    P34972CNR2Cannabinoid receptor 2T37693SEA
    P16109SELPP-selectinT10965SEA
    Q9H228S1PR5Sphingosine 1-phosphate receptor Edg-8T50089SEA
    P40189IL6STInterleukin-6 receptor subunit betaT93440SEA
    Q9NRA0SPHK2Sphingosine kinase 2T31989SEA
    P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
    O00142TK2Thymidine kinase, mitochondrialT22976SEA
    Q9UPC5GPR34Probable G-protein coupled receptor 34T73859SEA
    O00398P2RY10Putative P2Y purinoceptor 10T00488SEA
    P16885PLCG2Phospholipase C-gamma-2T93922SEA
    Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
    Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
    O60603TLR2Toll-like receptor 2T82078SEA
    Q9UMJ8GBA1Lysosomal acid glucosylceramidaseT63243SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
    T76685DI0031Anorexia nervosa[ICD-11: 6B80]P21554CNR1
    T76685DI0214Insomnia[ICD-11: 7A00-7A0Z]P21554CNR1
    T76685DI0308Obesity[ICD-11: 5B80-5B81]P21554CNR1
    T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
    T30985DI0161Gastro-oesophageal reflux disease[ICD-11: DA22]P25021HRH2
    T30985DI0313Oesophageal/gastroduodenal disorder[ICD-11: DD90]P25021HRH2
    T30985DI0333Peptic ulcer[ICD-11: DA61]P25021HRH2
    T77913DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P35367HRH1
    T77913DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P35367HRH1
    T77913DI0063Breathing abnormality[ICD-11: MD11]P35367HRH1
    T77913DI0099Conjunctiva disorder[ICD-11: 9A60]P35367HRH1
    T77913DI0105Cough[ICD-11: MD12]P35367HRH1
    T77913DI0117Depression[ICD-11: 6A70-6A7Z]P35367HRH1
    T77913DI0136Episodic vestibular syndrome[ICD-11: AB31]P35367HRH1
    T77913DI0173Headache[ICD-11: 8A80-8A84]P35367HRH1
    T77913DI0214Insomnia[ICD-11: 7A00-7A0Z]P35367HRH1
    T77913DI0272Morning sickness disorder[ICD-11: SC00]P35367HRH1
    T77913DI0292Nasopharyngitis[ICD-11: CA00]P35367HRH1
    T77913DI0293Nausea/vomiting[ICD-11: MD90]P35367HRH1
    T77913DI0331Parkinsonism[ICD-11: 8A00]P35367HRH1
    T77913DI0349Pruritus[ICD-11: EC90]P35367HRH1
    T77913DI0366Rheumatoid arthritis[ICD-11: FA20]P35367HRH1
    T77913DI0388Sleep-wake disorder[ICD-11: 7A00-7B2Z]P35367HRH1
    T77913DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]P35367HRH1
    T81443DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]O00206TLR4
    T81443DI0346Prostate cancer[ICD-11: 2C82]O00206TLR4
    T81443DI0375Sepsis[ICD-11: 1G40-1G41]O00206TLR4
    T79591DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10827THRA
    T79591DI0197Hypo-thyroidism[ICD-11: 5A00]P10827THRA
    T98933DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10828THRB
    T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
    T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
    T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
    T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
    T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
    T31621DI0005Acne vulgaris[ICD-11: ED80]P09038FGF2
    T37693DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P34972CNR2
    T37693DI0214Insomnia[ICD-11: 7A00-7A0Z]P34972CNR2
    T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
    T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
    T50089DI0275Multiple sclerosis[ICD-11: 8A40]Q9H228S1PR5
    T93440DI0366Rheumatoid arthritis[ICD-11: FA20]P40189IL6ST
    T31989DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9NRA0SPHK2
    T22976DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]O00142TK2
    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
    T63243DI0242Lysosomal disease[ICD-11: 5C56]Q9UMJ8GBA1

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