Acacetin 7-[3\'\'\'-(2-methylbutyryl)rutinoside]



Compound IDCDAMM00913
Common nameAcacetin 7-[3\'\'\'-(2-methylbutyryl)rutinoside]
IUPAC name[3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] 2-methylbutanoate
Molecular formulaC33H40O15

Experimental data

Retention time0.27
Adduct[M+K]+
Actual mz715.202
Theoretical mz715.2
Error2.3
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.6718

Identifiers and class information

Inchi keyQURQCINSSPAJEH-LEABYMNVNA-N
SmilesO=C(OC1C(O)C(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C=5C=CC(OC)=CC5)C(O)C(O)C2O)OC(C)C1O)C(C)CC
SuperclassPhenylpropanoids and polyketides
ClassFlavonoids

Pharmacokinetic properties

Number of descriptor values(#stars)6
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)15
Number of reactive functional groups (#rtvFG)3
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)676.67
Computed dipole moment(dipole)10.09
Total solvent accessible surface area (SASA)1033.28
Hydrophobic component of SASA (FOSA)518.619
Hydrophilic component of SASA (FISA)274.275
Pie component of the SASA (PISA)240.384
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1949.13
Number of hydrogen bond donors (donorHB)5
Number of hydrogen bond acceptors (accptHB)19.35
Free energy of solvation of dipole (dip^2/V)0.0522328
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0418744
Globularity descriptor (glob)0.730313
Predicted polarizability in cubic angstroms (QPpolrz)64.515
Predicted hexadecane/gas partition coefficient (QPlogPC16)21.661
Predicted octanol/gas partition coefficient (QPlogPoct)40.332
Predicted water/gas partition coefficient (QPlogPw)28.78
Predicted octanol/water partition coefficient (QPlogPo/w)1.329
Predicted aqueous solubility (QPlogS)-5.402
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.037
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.042
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)24.829
Predicted brain/blood partition coefficient (QPlogBB)-3.769
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)9.109
Predicted skin permeability, log Kp (QPlogKp)-4.287
PM3 calculated ionization potential (IP(ev))9.02
PM3 calculated electron affinity (EA(eV))0.614
Number of likely metabolic reactions (#metab)8
Prediction of binding to human serum albumin (QPlogKhsa)-0.644
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)20.819
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)223.101
Number of nitrogen and oxygen atoms (#NandO)15
Number of violations of Lipinski’s rule of five (RuleOfFive)3
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P43166CA7Carbonic anhydrase VIIT37541SEA
P22748CA4Carbonic anhydrase IVT53378SEA
P15121AKR1B1Aldose reductaseT26623SwissTargetPrediction and SEA
P33527ABCC1Multidrug resistance-associated protein 1T11288SEA
P08183ABCB1P-glycoprotein 1T25258SEA
P01375TNFTNF-alphaT20178SwissTargetPrediction
P60568IL2Interleukin-2T61698SEA
Q9NUW8TDP1Tyrosyl-DNA phosphodiesterase 1T33492SEA
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
P14679TYRTyrosinaseT97035SEA
Q9NPH5NOX4NADPH oxidase 4T29741SEA
Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
P47989XDHXanthine dehydrogenaseT40954SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA
Q13332PTPRSReceptor-type tyrosine-protein phosphatase ST10147SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
Q99417MYCBPMYCBP messenger RNAT37298SEA
P16220CREB1Cyclic AMP-responsive element-binding proteinT92098SEA
P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA
Q9UK17KCND3Voltage-gated potassium channel Kv4.3T74500SEA
P68104EEF1A1Elongation factor 1AT72269SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
T26623DI0298Neuropathy[ICD-11: 8C0Z]P15121AKR1B1
T26623DI0366Rheumatoid arthritis[ICD-11: FA20]P15121AKR1B1
T11288DI0167Gout[ICD-11: FA25]P33527ABCC1
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T20178DI0035Arterial occlusive disease[ICD-11: BD40]P01375TNF
T20178DI0274Multiple myeloma[ICD-11: 2A83]P01375TNF
T20178DI0351Psoriasis[ICD-11: EA90]P01375TNF
T20178DI0366Rheumatoid arthritis[ICD-11: FA20]P01375TNF
T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
T29741DI0146Fibrosis[ICD-11: GA14-GC01]Q9NPH5NOX4
T40954DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]P47989XDH
T40954DI0266Mineral deficiency[ICD-11: 5B5K]P47989XDH
T70518DI0037Asthma[ICD-11: CA23]P16152CBR1
T10147DI0057Bone paget disease[ICD-11: FB85]Q13332PTPRS
T37298DI0235Liver cancer[ICD-11: 2C12]Q99417MYCBP
T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1
T74500DI0004Acidosis[ICD-11: 5C73]Q9UK17KCND3
T72269DI0252Melanoma[ICD-11: 2C30]P68104EEF1A1

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