Velutinoside I



Compound IDCDAMM02023
Common nameVelutinoside I
IUPAC name[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular formulaC40H54O24

Experimental data

Retention time17.85
Adduct[M+K]+
Actual mz957.264
Theoretical mz957.264
Error0.27
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.1158

Identifiers and class information

Inchi keySZACDOIDSPMWRE-HNKJZZJUNA-N
SmilesO=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)COC5OC(CO)C(O)C(O)C5O)C=CC6=CC=C(O)C(O)=C6
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

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)30
Number of reactive functional groups (#rtvFG)5
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)918.852
Computed dipole moment(dipole)8.492
Total solvent accessible surface area (SASA)1215.71
Hydrophobic component of SASA (FOSA)498.424
Hydrophilic component of SASA (FISA)497.512
Pie component of the SASA (PISA)219.776
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2430.1
Number of hydrogen bond donors (donorHB)14
Number of hydrogen bond acceptors (accptHB)35.6
Free energy of solvation of dipole (dip^2/V)0.029675
Index of cohesive interaction in solids (ACxDN^.5/SA)0.109568
Globularity descriptor (glob)0.719035
Predicted polarizability in cubic angstroms (QPpolrz)73.934
Predicted hexadecane/gas partition coefficient (QPlogPC16)29.542
Predicted octanol/gas partition coefficient (QPlogPoct)65.884
Predicted water/gas partition coefficient (QPlogPw)56.476
Predicted octanol/water partition coefficient (QPlogPo/w)-4.712
Predicted aqueous solubility (QPlogS)-1.061
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.608
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.126
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.19
Predicted brain/blood partition coefficient (QPlogBB)-7.66
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.047
Predicted skin permeability, log Kp (QPlogKp)-7.034
PM3 calculated ionization potential (IP(ev))8.568
PM3 calculated electron affinity (EA(eV))0.782
Number of likely metabolic reactions (#metab)15
Prediction of binding to human serum albumin (QPlogKhsa)-2.959
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)382.243
Number of nitrogen and oxygen atoms (#NandO)24
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
O43570CA12Carbonic anhydrase XIIT16987SEA
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SwissTargetPrediction
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
P08253MMP2Matrix metalloproteinase 2T68251SwissTargetPrediction
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA
P39900MMP12Matrix metalloproteinase 12T03500SwissTargetPrediction
P01112HRASTransforming protein p21/H-Ras-1T71081SEA
P60568IL2Interleukin-2T61698SEA
P17931LGALS3Galectin-3T72038SEA
P04746AMY2APancreatic alpha-amylaseT86918SEA
P14679TYRTyrosinaseT97035SEA
Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA

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
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
T68251DI0238Lung cancer[ICD-11: 2C25]P08253MMP2
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
T03500DI0037Asthma[ICD-11: CA23]P39900MMP12
T03500DI0238Lung cancer[ICD-11: 2C25]P39900MMP12
T03500DI0361Renal cell carcinoma[ICD-11: 2C90]P39900MMP12
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
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR

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