6\'-HMG SDG



Compound IDCDAMM01771
Common name6\'-HMG SDG
IUPAC name5-[[6-[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Molecular formulaC38H54O20

Experimental data

Retention time6.02
Adduct[M+H]+
Actual mz831.321
Theoretical mz831.328
Error8.87
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.6358

Identifiers and class information

Inchi keyVGZBSVLZAQPYAD-UHFFFAOYNA-N
SmilesO=C(O)CC(O)(C)CC(=O)OCC1OC(OCC(CC2=CC=C(O)C(OC)=C2)C(COC3OC(CO)C(O)C(O)C3O)CC4=CC=C(O)C(OC)=C4)C(O)C(O)C1O
SuperclassLignans, neolignans and related compounds
ClassLignan glycosides

Pharmacokinetic properties

Number of descriptor values(#stars)13
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)30
Number of reactive functional groups (#rtvFG)3
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)830.833
Computed dipole moment(dipole)2.168
Total solvent accessible surface area (SASA)1083.95
Hydrophobic component of SASA (FOSA)400.544
Hydrophilic component of SASA (FISA)527.019
Pie component of the SASA (PISA)156.385
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2239.21
Number of hydrogen bond donors (donorHB)10
Number of hydrogen bond acceptors (accptHB)25.45
Free energy of solvation of dipole (dip^2/V)0.0020995
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0742471
Globularity descriptor (glob)0.763637
Predicted polarizability in cubic angstroms (QPpolrz)65.69
Predicted hexadecane/gas partition coefficient (QPlogPC16)25.943
Predicted octanol/gas partition coefficient (QPlogPoct)51.61
Predicted water/gas partition coefficient (QPlogPw)40.072
Predicted octanol/water partition coefficient (QPlogPo/w)-1.145
Predicted aqueous solubility (QPlogS)-1.954
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.019
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.295
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.025
Predicted brain/blood partition coefficient (QPlogBB)-7.27
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.007
Predicted skin permeability, log Kp (QPlogKp)-7.801
PM3 calculated ionization potential (IP(ev))8.739
PM3 calculated electron affinity (EA(eV))-0.215
Number of likely metabolic reactions (#metab)16
Prediction of binding to human serum albumin (QPlogKhsa)-1.752
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)335.495
Number of nitrogen and oxygen atoms (#NandO)20
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
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA
O43868SLC28A2Sodium/nucleoside cotransporter 2T94627SEA
P16109SELPP-selectinT10965SEA
P14151SELLLeukocyte adhesion molecule-1T60526SEA
P01112HRASTransforming protein p21/H-Ras-1T71081SEA
P60568IL2Interleukin-2T61698SEA
Q9NUW8TDP1Tyrosyl-DNA phosphodiesterase 1T33492SEA
P17931LGALS3Galectin-3T72038SEA
P14679TYRTyrosinaseT97035SEA
Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
Q8N183NDUFAF2HUMAN NADH:ubiquinone oxidoreductase complex assembly factor 2T01453SEA
Q9P0J0NDUFA13Mitochondrial complex IT82391SEA
Q9Y6M9NDUFB9HUMAN NADH:ubiquinone oxidoreductase subunit B9T01465SEA
Q8N183NDUFAF2HUMAN NADH:ubiquinone oxidoreductase complex assembly factor 2T01453SEA
P03897MT-ND3NADH dehydrogenaseT77195SEA

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
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
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
T82391DI0069Cardiomyopathy[ICD-11: BC43]Q9P0J0NDUFA13
T77195DI0331Parkinsonism[ICD-11: 8A00]P03897MT-ND3

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