Scoparin 6\'\'-acetate



Compound IDCDAMM02776
Common nameScoparin 6\'\'-acetate
IUPAC name[6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Molecular formulaC24H24O12

Experimental data

Retention time13.41
Adduct[M+H]+
Actual mz505.13
Theoretical mz505.134
Error9.26
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.0456

Identifiers and class information

Inchi keyBKIUKNJBJHJNMP-WUUDUIOPNA-N
SmilesO=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(COC(=O)C)C(O)C(O)C3O)C=4C=CC(O)=C(OC)C4
SuperclassPhenylpropanoids and polyketides
ClassFlavonoids

Pharmacokinetic properties

Number of descriptor values(#stars)2
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)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)504.446
Computed dipole moment(dipole)5.462
Total solvent accessible surface area (SASA)658.537
Hydrophobic component of SASA (FOSA)180.793
Hydrophilic component of SASA (FISA)322.334
Pie component of the SASA (PISA)155.41
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1324.21
Number of hydrogen bond donors (donorHB)5
Number of hydrogen bond acceptors (accptHB)13.3
Free energy of solvation of dipole (dip^2/V)0.0225266
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0451603
Globularity descriptor (glob)0.885572
Predicted polarizability in cubic angstroms (QPpolrz)42.546
Predicted hexadecane/gas partition coefficient (QPlogPC16)14.998
Predicted octanol/gas partition coefficient (QPlogPoct)29.781
Predicted water/gas partition coefficient (QPlogPw)22.992
Predicted octanol/water partition coefficient (QPlogPo/w)-0.088
Predicted aqueous solubility (QPlogS)-2.774
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.028
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.125
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)8.694
Predicted brain/blood partition coefficient (QPlogBB)-2.719
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2.93
Predicted skin permeability, log Kp (QPlogKp)-6.049
PM3 calculated ionization potential (IP(ev))8.892
PM3 calculated electron affinity (EA(eV))0.732
Number of likely metabolic reactions (#metab)9
Prediction of binding to human serum albumin (QPlogKhsa)-0.443
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)4.365
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)203.138
Number of nitrogen and oxygen atoms (#NandO)12
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 XIIT16987SwissTargetPrediction
P02766TTRTransthyretinT86462SEA
P43166CA7Carbonic anhydrase VIIT37541SwissTargetPrediction and SEA
P23280CA6Carbonic anhydrase VIT06569SEA
P22748CA4Carbonic anhydrase IVT53378SEA
P15121AKR1B1Aldose reductaseT26623SwissTargetPrediction
P24864CCNE1Cyclin-dependent kinase 2/cyclin E1T10052SEA
P33527ABCC1Multidrug resistance-associated protein 1T11288SEA
P08183ABCB1P-glycoprotein 1T25258SEA
Q09472EP300Histone acetyltransferase p300T25956SEA
Q15078CDK5R1Cyclin-dependent kinase 5/CDK5 activator 1T09513SEA
P24385CCND1Cyclin-dependent kinase 4/cyclin D1T12355SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
Q99808SLC29A1Equilibrative nucleoside transporter 1T13491SwissTargetPrediction
Q07002CDK18Serine/threonine-protein kinase PCTAIRE-3T27577SEA
P14151SELLLeukocyte adhesion molecule-1T60526SEA
P60568IL2Interleukin-2T61698SEA
P49763PGFPlacenta growth factorT70792SEA
Q9NUW8TDP1Tyrosyl-DNA phosphodiesterase 1T33492SEA
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
Q9NPH5NOX4NADPH oxidase 4T29741SEA
Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
P47989XDHXanthine dehydrogenaseT40954SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
Q04760GLO1Glyoxalase IT88285SEA
P20248CCNA2CDK2/Cyclin AT58470SEA
Q14004CDK13Cyclin-dependent kinase 13T74839SEA
P04637TP53Tumour suppressor p53/oncoprotein Mdm2T15739SwissTargetPrediction
Q13332PTPRSReceptor-type tyrosine-protein phosphatase ST10147SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
P05231IL6Interleukin-6T32578SEA
P21860ERBB3Receptor tyrosine-protein kinase erbB-3T86350SEA
Q13705ACVR2BActivin receptor type-2BT80338SEA
P16220CREB1Cyclic AMP-responsive element-binding proteinT92098SEA
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
Q9UK17KCND3Voltage-gated potassium channel Kv4.3T74500SEA
P27037ACVR2AActivin receptor type IIAT47366SEA
P14635CCNB1G2/mitotic-specific cyclin B1T98459SEA

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
T86462DI0026Amyloidosis[ICD-11: 5D00]P02766TTR
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
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
T25956DI0346Prostate cancer[ICD-11: 2C82]Q09472EP300
T25956DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q09472EP300
T12355DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P24385CCND1
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T13491DI0030Angina pectoris[ICD-11: BA40]Q99808SLC29A1
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
T70792DI0095Colorectal cancer[ICD-11: 2B91]P49763PGF
T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
T29741DI0146Fibrosis[ICD-11: GA14-GC01]Q9NPH5NOX4
T40954DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]P47989XDH
T40954DI0266Mineral deficiency[ICD-11: 5B5K]P47989XDH
T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
T58470DI0363Retina cancer[ICD-11: 2D02]P20248CCNA2
T74839DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q14004CDK13
T15739DI0233Lip/oral cavity/pharynx neoplasm[ICD-11: 2B6E]P04637TP53
T15739DI0323Ovarian dysfunction[ICD-11: 5A80]P04637TP53
T15739DI0413Transplant rejection[ICD-11: NE84]P04637TP53
T10147DI0057Bone paget disease[ICD-11: FB85]Q13332PTPRS
T32578DI0028Anemia[ICD-11: 3A00-3A9Z]P05231IL6
T86350DI0062Breast cancer[ICD-11: 2C60-2C6Y]P21860ERBB3
T86350DI0095Colorectal cancer[ICD-11: 2B91]P21860ERBB3
T86350DI0172Head and neck cancer[ICD-11: 2D42]P21860ERBB3
T86350DI0238Lung cancer[ICD-11: 2C25]P21860ERBB3
T86350DI0246Malignant mesenchymal neoplasm[ICD-11: 2B5D-2B5Y]P21860ERBB3
T86350DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]P21860ERBB3
T86350DI0326Pancreatic cancer[ICD-11: 2C10]P21860ERBB3
T86350DI0351Psoriasis[ICD-11: EA90]P21860ERBB3
T86350DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P21860ERBB3
T86350DI0393Squamous cell carcinoma[ICD-11: 2B60-2D01]P21860ERBB3
T80338DI0295Nervous system paraneoplastic/autoimmune disorder[ICD-11: 8E4A]Q13705ACVR2B
T82391DI0069Cardiomyopathy[ICD-11: BC43]Q9P0J0NDUFA13
T77195DI0331Parkinsonism[ICD-11: 8A00]P03897MT-ND3
T74500DI0004Acidosis[ICD-11: 5C73]Q9UK17KCND3
T47366DI0012Acute myeloid leukaemia[ICD-11: 2A60]P27037ACVR2A
T47366DI0198Idiopathic inflammatory myopathy[ICD-11: 4A41]P27037ACVR2A

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