6\'\'-O-Acetyldaidzin



Compound IDCDAMM02680
Common name6\'\'-O-Acetyldaidzin
IUPAC name[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
Molecular formulaC23H22O10

Experimental data

Retention time13.41
Adduct[M+H]+
Actual mz459.128
Theoretical mz459.128
Error0.82
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.2218

Identifiers and class information

Inchi keyZMOZJTDOTOZVRT-UHFFFAOYSA-N
SmilesO=C(OCC1OC(OC2=CC=C3C(=O)C(=COC3=C2)C=4C=CC(O)=CC4)C(O)C(O)C1O)C
SuperclassPhenylpropanoids and polyketides
ClassIsoflavonoids

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)9
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)458.421
Computed dipole moment(dipole)2.342
Total solvent accessible surface area (SASA)693.979
Hydrophobic component of SASA (FOSA)165.653
Hydrophilic component of SASA (FISA)271.912
Pie component of the SASA (PISA)256.414
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1295.98
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)12.8
Free energy of solvation of dipole (dip^2/V)0.0042325
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0368887
Globularity descriptor (glob)0.828359
Predicted polarizability in cubic angstroms (QPpolrz)42.381
Predicted hexadecane/gas partition coefficient (QPlogPC16)14.879
Predicted octanol/gas partition coefficient (QPlogPoct)27.425
Predicted water/gas partition coefficient (QPlogPw)21.464
Predicted octanol/water partition coefficient (QPlogPo/w)0.372
Predicted aqueous solubility (QPlogS)-3.282
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.412
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.532
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)26.143
Predicted brain/blood partition coefficient (QPlogBB)-2.621
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)9.632
Predicted skin permeability, log Kp (QPlogKp)-4.763
PM3 calculated ionization potential (IP(ev))8.882
PM3 calculated electron affinity (EA(eV))0.683
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)-0.565
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)54.489
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)170.289
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)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P30542ADORA1Adenosine A1 receptorT92072SwissTargetPrediction
O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction and SEA
Q16790CA9Carbonic anhydrase IXT64567SwissTargetPrediction
P00734F2ThrombinT94033SwissTargetPrediction
P0DMS8ADORA3Adenosine A3 receptorT36059SwissTargetPrediction
P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction
P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SwissTargetPrediction
P43166CA7Carbonic anhydrase VIIT37541SEA
P22748CA4Carbonic anhydrase IVT53378SEA
P15121AKR1B1Aldose reductaseT26623SwissTargetPrediction
P29275ADORA2BAdenosine A2b receptorT86679SwissTargetPrediction
P13726F3Coagulation factor VII/tissue factorT72702SwissTargetPrediction
P18054ALOX12Arachidonate 12-lipoxygenaseT35527SEA
P07900HSP90AA1Heat shock protein HSP 90-alphaT18477SwissTargetPrediction
P01375TNFTNF-alphaT20178SwissTargetPrediction
Q99808SLC29A1Equilibrative nucleoside transporter 1T13491SwissTargetPrediction
P60568IL2Interleukin-2T61698SwissTargetPrediction and SEA
P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SwissTargetPrediction and SEA
Q9NUW8TDP1Tyrosyl-DNA phosphodiesterase 1T33492SEA
P08709F7Coagulation factor VIIT43332SwissTargetPrediction
P14679TYRTyrosinaseT97035SEA
Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
P47989XDHXanthine dehydrogenaseT40954SwissTargetPrediction and SEA
Q9UNI1CELA1Elastase 1T22839SEA
P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
P49862KLK7Kallikrein-7T79155SEA
P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T92072DI0319Orthostatic hypotension[ICD-11: BA21]P30542ADORA1
T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
T94033DI0052Bleeding disorder[ICD-11: GA20-GA21]P00734F2
T94033DI0091Coagulation defect[ICD-11: 3B10]P00734F2
T94033DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P00734F2
T94033DI0275Multiple sclerosis[ICD-11: 8A40]P00734F2
T94033DI0287Myocardial infarction[ICD-11: BA41-BA43]P00734F2
T94033DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P00734F2
T94033DI0403Thrombocytopenia[ICD-11: 3B64]P00734F2
T94033DI0405Thrombosis[ICD-11: DB61-GB90]P00734F2
T36059DI0351Psoriasis[ICD-11: EA90]P0DMS8ADORA3
T36059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P0DMS8ADORA3
T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
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
T86679DI0180Herpes simplex infection[ICD-11: 1F00]P29275ADORA2B
T86679DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P29275ADORA2B
T72702DI0075Cervical cancer[ICD-11: 2C77]P13726F3
T18477DI0015Acute upper respiratory infection[ICD-11: CA07]P07900HSP90AA1
T18477DI0037Asthma[ICD-11: CA23]P07900HSP90AA1
T20178DI0035Arterial occlusive disease[ICD-11: BD40]P01375TNF
T20178DI0274Multiple myeloma[ICD-11: 2A83]P01375TNF
T20178DI0351Psoriasis[ICD-11: EA90]P01375TNF
T20178DI0366Rheumatoid arthritis[ICD-11: FA20]P01375TNF
T13491DI0030Angina pectoris[ICD-11: BA40]Q99808SLC29A1
T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1
T43332DI0091Coagulation defect[ICD-11: 3B10]P08709F7
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
T40954DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]P47989XDH
T40954DI0266Mineral deficiency[ICD-11: 5B5K]P47989XDH
T22839DI0024Alpha-1-antitrypsin deficiency[ICD-11: 5C5A]Q9UNI1CELA1
T22839DI0065Bronchitis[ICD-11: CA20]Q9UNI1CELA1
T70518DI0037Asthma[ICD-11: CA23]P16152CBR1
T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1

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