Tricrocin



Compound IDCDAMM02980
Common nameTricrocin
IUPAC name1-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-O-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
Molecular formulaC38H54O19

Experimental data

Retention time17.36
Adduct[M+H]+
Actual mz815.323
Theoretical mz815.333
Error12.11
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.9759

Identifiers and class information

Inchi keyCZSBHMFVVLYIQQ-AUXQCMSZSA-N
SmilesO=C(OC1OC(CO)C(O)C(O)C1O)C(=CC=CC(=CC=CC=C(C=CC=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C)C)C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)17
    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)5
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)814.833
    Computed dipole moment(dipole)7.001
    Total solvent accessible surface area (SASA)1316.55
    Hydrophobic component of SASA (FOSA)683.338
    Hydrophilic component of SASA (FISA)496.54
    Pie component of the SASA (PISA)136.673
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)2451.1
    Number of hydrogen bond donors (donorHB)11
    Number of hydrogen bond acceptors (accptHB)29.5
    Free energy of solvation of dipole (dip^2/V)0.0199994
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0743157
    Globularity descriptor (glob)0.667783
    Predicted polarizability in cubic angstroms (QPpolrz)72.055
    Predicted hexadecane/gas partition coefficient (QPlogPC16)29.801
    Predicted octanol/gas partition coefficient (QPlogPoct)56.743
    Predicted water/gas partition coefficient (QPlogPw)45.083
    Predicted octanol/water partition coefficient (QPlogPo/w)-2.359
    Predicted aqueous solubility (QPlogS)-3.358
    Conformation-independent predicted aqueous solubility (CIQPlogS)-3.481
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.559
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.194
    Predicted brain/blood partition coefficient (QPlogBB)-8.849
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.048
    Predicted skin permeability, log Kp (QPlogKp)-7.021
    PM3 calculated ionization potential (IP(ev))8.322
    PM3 calculated electron affinity (EA(eV))1.421
    Number of likely metabolic reactions (#metab)15
    Prediction of binding to human serum albumin (QPlogKhsa)-2.368
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0
    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)331.91
    Number of nitrogen and oxygen atoms (#NandO)19
    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
    Q16790CA9Carbonic anhydrase IXT64567SEA
    P16278GLB1Beta-galactosidase (by homology)T73134SEA
    Q9BZP6CHIAAcidic mammalian chitinase (by homology)T51597SEA
    P15692VEGFAVascular endothelial growth factor AT20761SEA
    P05230FGF1Acidic fibroblast growth factorT18639SEA
    P09038FGF2Basic fibroblast growth factorT31621SEA
    P16109SELPP-selectinT10965SEA
    P14151SELLLeukocyte adhesion molecule-1T60526SEA
    P60568IL2Interleukin-2T61698SEA
    P17931LGALS3Galectin-3T72038SEA
    P04746AMY2APancreatic alpha-amylaseT86918SEA
    P11717IGF2RInsulin-like growth factor II receptorT59550SEA
    Q07108CD69Early activation antigen CD69T48780SEA
    P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
    T73134DI0242Lysosomal disease[ICD-11: 5C56]P16278GLB1
    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
    T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
    T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
    T60526DI0037Asthma[ICD-11: CA23]P14151SELL
    T60526DI0088Circulatory system disease[ICD-11: BE2Z]P14151SELL
    T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
    T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
    T72038DI0190Hypertension[ICD-11: BA00-BA04]P17931LGALS3
    T72038DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P17931LGALS3
    T72038DI0252Melanoma[ICD-11: 2C30]P17931LGALS3
    T72038DI0302Non-alcoholic fatty liver disease[ICD-11: DB92]P17931LGALS3
    T72038DI0351Psoriasis[ICD-11: EA90]P17931LGALS3
    T86918DI0110Cystic fibrosis[ICD-11: CA25]P04746AMY2A
    T86918DI0328Pancreatic malfunction[ICD-11: DC30-DC3Z]P04746AMY2A
    T59550DI0146Fibrosis[ICD-11: GA14-GC01]P11717IGF2R
    T59550DI0368Sarcoidosis[ICD-11: 4B20]P11717IGF2R
    T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1

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