Glochidacuminoside B



Compound IDCDAMM01610
Common nameGlochidacuminoside B
IUPAC name2-[2-[3,4,5-trihydroxy-6-[[2-(4-hydroxycyclohexen-1-yl)acetyl]oxymethyl]oxan-2-yl]oxyphenyl]acetic acid
Molecular formulaC22H28O10

Experimental data

Retention time4.47
Adduct[M+H]+
Actual mz453.17
Theoretical mz453.175
Error10.98
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.9588

Identifiers and class information

Inchi keyDERMLURFUNHBPV-VZNKLNLTNA-N
SmilesO=C(O)CC=1C=CC=CC1OC2OC(COC(=O)CC3=CCC(O)CC3)C(O)C(O)C2O
SuperclassLipids and lipid-like molecules
ClassSaccharolipids

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)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)12
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)452.457
Computed dipole moment(dipole)9.154
Total solvent accessible surface area (SASA)662.59
Hydrophobic component of SASA (FOSA)302.034
Hydrophilic component of SASA (FISA)256.506
Pie component of the SASA (PISA)104.05
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1284.69
Number of hydrogen bond donors (donorHB)5
Number of hydrogen bond acceptors (accptHB)13.25
Free energy of solvation of dipole (dip^2/V)0.0652261
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0447153
Globularity descriptor (glob)0.862553
Predicted polarizability in cubic angstroms (QPpolrz)38.548
Predicted hexadecane/gas partition coefficient (QPlogPC16)13.813
Predicted octanol/gas partition coefficient (QPlogPoct)28.324
Predicted water/gas partition coefficient (QPlogPw)21.493
Predicted octanol/water partition coefficient (QPlogPo/w)0.57
Predicted aqueous solubility (QPlogS)-2.344
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.608
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.445
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)9.269
Predicted brain/blood partition coefficient (QPlogBB)-2.458
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)3.994
Predicted skin permeability, log Kp (QPlogKp)-4.728
PM3 calculated ionization potential (IP(ev))9.743
PM3 calculated electron affinity (EA(eV))0.418
Number of likely metabolic reactions (#metab)8
Prediction of binding to human serum albumin (QPlogKhsa)-0.852
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)47.591
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)179.923
Number of nitrogen and oxygen atoms (#NandO)10
Number of violations of Lipinski’s rule of five (RuleOfFive)0
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
P29274ADORA2AAdenosine A2a receptorT77365SwissTargetPrediction
P04818TYMSThymidylate synthase (by homology)T98397SwissTargetPrediction
P05067APPBeta amyloid A4 proteinT87024SwissTargetPrediction
P08514ITGA2BIntegrin alpha-IIb/beta-3T50688SwissTargetPrediction
P10145CXCL8Interleukin-8T22658SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA
P43115PTGER3Prostanoid EP3 receptorT85467SwissTargetPrediction
P06756ITGAVVitronectin receptor alphaT67103SwissTargetPrediction
P34995PTGER1Prostanoid EP1 receptorT15497SwissTargetPrediction
Q9NY91SLC5A4Low affinity sodium-glucose cotransporterT22583SwissTargetPrediction
P31639SLC5A2Sodium/glucose cotransporter 2T30085SwissTargetPrediction
P42574CASP3Caspase-3T57943SwissTargetPrediction
P16109SELPP-selectinT10965SwissTargetPrediction
Q9UQ81MCH5Caspase-8T15700SwissTargetPrediction
O76074PDE5APhosphodiesterase 5AT07663SwissTargetPrediction
P60568IL2Interleukin-2T61698SEA
Q9NUW8TDP1Tyrosyl-DNA phosphodiesterase 1T33492SEA
P17931LGALS3Galectin-3T72038SwissTargetPrediction and SEA
Q9HC29NOD2Nucleotide-binding oligomerization domain-containing protein 2T75643SwissTargetPrediction
Q8TEK3DOT1LHistone-lysine N-methyltransferase, H3 lysine-79 specificT87686SwissTargetPrediction
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
Q15391P2RY14Purinergic receptor P2Y14T16555SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T77365DI0319Orthostatic hypotension[ICD-11: BA21]P29274ADORA2A
T77365DI0331Parkinsonism[ICD-11: 8A00]P29274ADORA2A
T77365DI0359Radionuclide imaging[ICD-11: N.A.]P29274ADORA2A
T98397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04818TYMS
T98397DI0395Stomach cancer[ICD-11: 2B72]P04818TYMS
T87024DI0025Alzheimer disease[ICD-11: 8A20]P05067APP
T87024DI0122Diagnostic imaging[ICD-11: N.A.]P05067APP
T50688DI0007Acquired hypermelanosis[ICD-11: ED60]P08514ITGA2B
T50688DI0030Angina pectoris[ICD-11: BA40]P08514ITGA2B
T50688DI0287Myocardial infarction[ICD-11: BA41-BA43]P08514ITGA2B
T22658DI0324Pain[ICD-11: MG30-MG3Z]P10145CXCL8
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
T85467DI0166Glaucoma[ICD-11: 9C61]P43115PTGER3
T85467DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P43115PTGER3
T85467DI0414Transplanted organ/tissue[ICD-11: QB63]P43115PTGER3
T67103DI0095Colorectal cancer[ICD-11: 2B91]P06756ITGAV
T67103DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06756ITGAV
T15497DI0405Thrombosis[ICD-11: DB61-GB90]P34995PTGER1
T22583DI0009Acute diabete complication[ICD-11: 5A2Y]Q9NY91SLC5A4
T22583DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q9NY91SLC5A4
T30085DI0120Diabetes mellitus[ICD-11: 5A10]P31639SLC5A2
T30085DI0175Heart failure[ICD-11: BD10-BD1Z]P31639SLC5A2
T30085DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P31639SLC5A2
T57943DI0060Brain cancer[ICD-11: 2A00]P42574CASP3
T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
T15700DI0120Diabetes mellitus[ICD-11: 5A10]Q9UQ81MCH5
T15700DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UQ81MCH5
T07663DI0190Hypertension[ICD-11: BA00-BA04]O76074PDE5A
T07663DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]O76074PDE5A
T07663DI0378Sexual dysfunction[ICD-11: HA00-HA01]O76074PDE5A
T07663DI0411Tonus and reflex abnormality[ICD-11: MB47]O76074PDE5A
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
T75643DI0120Diabetes mellitus[ICD-11: 5A10]Q9HC29NOD2
T75643DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]Q9HC29NOD2
T87686DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q8TEK3DOT1L
T87686DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]Q8TEK3DOT1L
T87686DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q8TEK3DOT1L

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