3-Furanmethanol glucoside



Compound IDCDAMM02998
Common name3-Furanmethanol glucoside
IUPAC name2-(furan-3-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formulaC11H16O7

Experimental data

Retention time0.56
Adduct[M+H]+
Actual mz261.098
Theoretical mz261.097
Error3.16
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.9901

Identifiers and class information

Inchi keySPFOGLIFWSAONR-UHFFFAOYNA-N
SmilesOCC1OC(OCC2=COC=C2)C(O)C(O)C1O
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)0
    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)8
    Number of reactive functional groups (#rtvFG)1
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)260.243
    Computed dipole moment(dipole)3.121
    Total solvent accessible surface area (SASA)471.455
    Hydrophobic component of SASA (FOSA)153.732
    Hydrophilic component of SASA (FISA)168.8
    Pie component of the SASA (PISA)148.923
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)800.277
    Number of hydrogen bond donors (donorHB)4
    Number of hydrogen bond acceptors (accptHB)10.7
    Free energy of solvation of dipole (dip^2/V)0.0121698
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0453914
    Globularity descriptor (glob)0.884203
    Predicted polarizability in cubic angstroms (QPpolrz)22.159
    Predicted hexadecane/gas partition coefficient (QPlogPC16)8.863
    Predicted octanol/gas partition coefficient (QPlogPoct)18.703
    Predicted water/gas partition coefficient (QPlogPw)17.648
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.875
    Predicted aqueous solubility (QPlogS)-1.177
    Conformation-independent predicted aqueous solubility (CIQPlogS)-1.166
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.116
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)248.412
    Predicted brain/blood partition coefficient (QPlogBB)-1.358
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)109.8
    Predicted skin permeability, log Kp (QPlogKp)-3.338
    PM3 calculated ionization potential (IP(ev))9.132
    PM3 calculated electron affinity (EA(eV))-0.585
    Number of likely metabolic reactions (#metab)6
    Prediction of binding to human serum albumin (QPlogKhsa)-1.031
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)64.693
    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)110.856
    Number of nitrogen and oxygen atoms (#NandO)7
    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
    O43570CA12Carbonic anhydrase XIIT16987SEA
    Q16790CA9Carbonic anhydrase IXT64567SEA
    P00915CA1Carbonic anhydrase IT13201SEA
    P00918CA2Carbonic anhydrase IIT20401SEA
    Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
    P11387TOP1DNA topoisomerase IT09826SEA
    P32320CDACytidine deaminase (by homology)T79027SEA
    P00813ADAAdenosine deaminaseT03661SEA
    P15692VEGFAVascular endothelial growth factor AT20761SEA
    P05230FGF1Acidic fibroblast growth factorT18639SEA
    P09038FGF2Basic fibroblast growth factorT31621SEA
    Q9Y251HPSEHeparanaseT47623SEA
    P55263ADKAdenosine kinaseT91661SEA
    Q99808SLC29A1Equilibrative nucleoside transporter 1T13491SEA
    P16109SELPP-selectinT10965SEA
    P14151SELLLeukocyte adhesion molecule-1T60526SEA
    P01112HRASTransforming protein p21/H-Ras-1T71081SEA
    P60568IL2Interleukin-2T61698SEA
    P16455MGMT6-O-methylguanine-DNA methyltransferaseT24587SEA
    P17931LGALS3Galectin-3T72038SEA
    P04746AMY2APancreatic alpha-amylaseT86918SEA
    P14679TYRTyrosinaseT97035SEA
    P09382LGALS1Galectin-1T09544SEA
    Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
    Q15391P2RY14Purinergic receptor P2Y14T16555SEA
    P11717IGF2RInsulin-like growth factor II receptorT59550SEA
    P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
    T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
    T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
    T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
    T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
    T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
    T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
    T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
    T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
    T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
    T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
    T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
    T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
    T09826DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P11387TOP1
    T09826DI0095Colorectal cancer[ICD-11: 2B91]P11387TOP1
    T09826DI0238Lung cancer[ICD-11: 2C25]P11387TOP1
    T09826DI0321Ovarian cancer[ICD-11: 2C73]P11387TOP1
    T09826DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11387TOP1
    T79027DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P32320CDA
    T03661DI0016Adaptive immunity immunodeficiency[ICD-11: 4A01]P00813ADA
    T03661DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00813ADA
    T03661DI0249Mature B-cell leukaemia[ICD-11: 2A82]P00813ADA
    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
    T47623DI0020African trypanosomiasis[ICD-11: 1F51]Q9Y251HPSE
    T47623DI0310Ocular disease[ICD-11: N.A.]Q9Y251HPSE
    T91661DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P55263ADK
    T13491DI0030Angina pectoris[ICD-11: BA40]Q99808SLC29A1
    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
    T24587DI0369Sarcoma[ICD-11: 2A60-2C35]P16455MGMT
    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
    T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
    T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
    T59550DI0146Fibrosis[ICD-11: GA14-GC01]P11717IGF2R
    T59550DI0368Sarcoidosis[ICD-11: 4B20]P11717IGF2R
    T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1

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