Paeonovicinoside



Compound IDCDAMM00189
Common namePaeonovicinoside
IUPAC namemethyl 2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzoate
Molecular formulaC19H26O12

Experimental data

Retention time21.01
Adduct[M+NH4]+
Actual mz464.175
Theoretical mz464.176
Error2.02
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.1477

Identifiers and class information

Inchi keyVHUNCYDAXJGCLO-JPJLPZPSNA-N
SmilesCOC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

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)12
Number of reactive functional groups (#rtvFG)3
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)446.407
Computed dipole moment(dipole)8.712
Total solvent accessible surface area (SASA)707.628
Hydrophobic component of SASA (FOSA)312.464
Hydrophilic component of SASA (FISA)253.039
Pie component of the SASA (PISA)142.125
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1287.2
Number of hydrogen bond donors (donorHB)6
Number of hydrogen bond acceptors (accptHB)18.05
Free energy of solvation of dipole (dip^2/V)0.0589587
Index of cohesive interaction in solids (ACxDN^.5/SA)0.062481
Globularity descriptor (glob)0.808708
Predicted polarizability in cubic angstroms (QPpolrz)39.012
Predicted hexadecane/gas partition coefficient (QPlogPC16)14.347
Predicted octanol/gas partition coefficient (QPlogPoct)32.272
Predicted water/gas partition coefficient (QPlogPw)28.03
Predicted octanol/water partition coefficient (QPlogPo/w)-1.71
Predicted aqueous solubility (QPlogS)-2.058
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.806
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.305
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)39.476
Predicted brain/blood partition coefficient (QPlogBB)-2.739
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)15.037
Predicted skin permeability, log Kp (QPlogKp)-4.53
PM3 calculated ionization potential (IP(ev))9.513
PM3 calculated electron affinity (EA(eV))0.427
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)-1.381
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)19.587
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)190.49
Number of nitrogen and oxygen atoms (#NandO)12
Number of violations of Lipinski’s rule of five (RuleOfFive)2
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
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA
P35346SSTR5Somatostatin receptor 5T64830SEA
P30874SSTR2Somatostatin receptor 2T53024SEA
P31391SSTR4Somatostatin receptor 4T62974SEA
P30872SSTR1Somatostatin receptor 1T16633SEA
P32745SSTR3Somatostatin receptor 3T13644SEA
P16109SELPP-selectinT10965SEA
P60568IL2Interleukin-2T61698SEA
Q9NUW8TDP1Tyrosyl-DNA phosphodiesterase 1T33492SEA
P17931LGALS3Galectin-3T72038SEA
P04746AMY2APancreatic alpha-amylaseT86918SEA
P14679TYRTyrosinaseT97035SEA
Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
P09382LGALS1Galectin-1T09544SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
P11717IGF2RInsulin-like growth factor II receptorT59550SEA
P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
T64830DI0108Cushing syndrome[ICD-11: 5A70]P35346SSTR5
T53024DI0108Cushing syndrome[ICD-11: 5A70]P30874SSTR2
T53024DI0122Diagnostic imaging[ICD-11: N.A.]P30874SSTR2
T53024DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P30874SSTR2
T62974DI0087Chronic pain[ICD-11: MG30]P31391SSTR4
T62974DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P31391SSTR4
T16633DI0108Cushing syndrome[ICD-11: 5A70]P30872SSTR1
T16633DI0395Stomach cancer[ICD-11: 2B72]P30872SSTR1
T13644DI0108Cushing syndrome[ICD-11: 5A70]P32745SSTR3
T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
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
T59550DI0146Fibrosis[ICD-11: GA14-GC01]P11717IGF2R
T59550DI0368Sarcoidosis[ICD-11: 4B20]P11717IGF2R
T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1

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