Ononin



Compound IDCDAMM01446
Common nameOnonin
IUPAC name3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular formulaC22H22O9

Experimental data

Retention time8.76
Adduct[M+H]+
Actual mz431.133
Theoretical mz431.133
Error0.06
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.8734

Identifiers and class information

Inchi keyMGJLSBDCWOSMHL-UHFFFAOYNA-N
SmilesO=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C12)C=4C=CC(OC)=CC4
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)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)430.41
Computed dipole moment(dipole)1.584
Total solvent accessible surface area (SASA)688.01
Hydrophobic component of SASA (FOSA)209.162
Hydrophilic component of SASA (FISA)206.498
Pie component of the SASA (PISA)272.35
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1234.21
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)12.5
Free energy of solvation of dipole (dip^2/V)0.002032
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0363367
Globularity descriptor (glob)0.80878
Predicted polarizability in cubic angstroms (QPpolrz)40.061
Predicted hexadecane/gas partition coefficient (QPlogPC16)13.986
Predicted octanol/gas partition coefficient (QPlogPoct)26.018
Predicted water/gas partition coefficient (QPlogPw)20.817
Predicted octanol/water partition coefficient (QPlogPo/w)0.562
Predicted aqueous solubility (QPlogS)-3.271
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.011
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.925
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)109.063
Predicted brain/blood partition coefficient (QPlogBB)-2.084
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)45.102
Predicted skin permeability, log Kp (QPlogKp)-3.502
PM3 calculated ionization potential (IP(ev))8.771
PM3 calculated electron affinity (EA(eV))0.575
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)-0.688
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)66.705
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)140.729
Number of nitrogen and oxygen atoms (#NandO)9
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 and SEA
P0DMS8ADORA3Adenosine A3 receptorT36059SwissTargetPrediction
P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction and SEA
P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
P43166CA7Carbonic anhydrase VIIT37541SwissTargetPrediction and SEA
P22748CA4Carbonic anhydrase IVT53378SEA
P00519ABL1Tyrosine-protein kinase ABLT63505SwissTargetPrediction
Q16539MAPK14MAP kinase p38 alphaT65864SwissTargetPrediction
P18054ALOX12Arachidonate 12-lipoxygenaseT35527SEA
P11387TOP1DNA topoisomerase IT09826SwissTargetPrediction
P01375TNFTNF-alphaT20178SwissTargetPrediction
P10721KITStem cell growth factor receptorT57700SwissTargetPrediction
P12931SRCTyrosine-protein kinase SRCT85943SwissTargetPrediction
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA
P04062GBABeta-glucocerebrosidaseT84173SwissTargetPrediction
P04406GAPDHGlyceraldehyde-3-phosphate dehydrogenase liverT39321SEA
Q99808SLC29A1Equilibrative nucleoside transporter 1T13491SwissTargetPrediction
O43868SLC28A2Sodium/nucleoside cotransporter 2T94627SEA
P60568IL2Interleukin-2T61698SwissTargetPrediction and SEA
P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SwissTargetPrediction and SEA
P16455MGMT6-O-methylguanine-DNA methyltransferaseT24587SwissTargetPrediction
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
P17931LGALS3Galectin-3T72038SEA
P14679TYRTyrosinaseT97035SEA
P16234PDGFRAPlatelet-derived growth factor receptorT53524SwissTargetPrediction
Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
P47989XDHXanthine dehydrogenaseT40954SwissTargetPrediction and SEA
P55786NPEPPSPuromycin-sensitive aminopeptidaseT15610SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA
P09382LGALS1Galectin-1T09544SEA
P01111NRASGTPase NRasT35486SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
Q15391P2RY14Purinergic receptor P2Y14T16555SEA
P05231IL6Interleukin-6T32578SEA
P49862KLK7Kallikrein-7T79155SEA
P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA
Q9UK17KCND3Voltage-gated potassium channel Kv4.3T74500SEA

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
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
T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
T63505DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00519ABL1
T63505DI0220Ischemia[ICD-11: 8B10-8B11]P00519ABL1
T63505DI0250Mature B-cell lymphoma[ICD-11: 2A85]P00519ABL1
T63505DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P00519ABL1
T65864DI0102Coronary atherosclerosis[ICD-11: BA52]Q16539MAPK14
T65864DI0287Myocardial infarction[ICD-11: BA41-BA43]Q16539MAPK14
T65864DI0366Rheumatoid arthritis[ICD-11: FA20]Q16539MAPK14
T65864DI0437Vitamin deficiency[ICD-11: 5B55-5B5F]Q16539MAPK14
T09826DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P11387TOP1
T09826DI0095Colorectal cancer[ICD-11: 2B91]P11387TOP1
T09826DI0238Lung cancer[ICD-11: 2C25]P11387TOP1
T09826DI0321Ovarian cancer[ICD-11: 2C73]P11387TOP1
T09826DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11387TOP1
T20178DI0035Arterial occlusive disease[ICD-11: BD40]P01375TNF
T20178DI0274Multiple myeloma[ICD-11: 2A83]P01375TNF
T20178DI0351Psoriasis[ICD-11: EA90]P01375TNF
T20178DI0366Rheumatoid arthritis[ICD-11: FA20]P01375TNF
T57700DI0058Bone/articular cartilage neoplasm[ICD-11: 2F7B]P10721KIT
T57700DI0095Colorectal cancer[ICD-11: 2B91]P10721KIT
T57700DI0160Gastrointestinal stromal tumour[ICD-11: 2B5B]P10721KIT
T57700DI0250Mature B-cell lymphoma[ICD-11: 2A85]P10721KIT
T57700DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P10721KIT
T57700DI0361Renal cell carcinoma[ICD-11: 2C90]P10721KIT
T57700DI0403Thrombocytopenia[ICD-11: 3B64]P10721KIT
T85943DI0062Breast cancer[ICD-11: 2C60-2C6Y]P12931SRC
T85943DI0220Ischemia[ICD-11: 8B10-8B11]P12931SRC
T85943DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P12931SRC
T85943DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P12931SRC
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
T84173DI0257Metabolic disorder[ICD-11: 5C50-5D2Z]P04062GBA
T39321DI0279Muscular atrophy[ICD-11: 8B61]P04406GAPDH
T39321DI0280Muscular dystrophy[ICD-11: 8C70]P04406GAPDH
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
T24587DI0369Sarcoma[ICD-11: 2A60-2C35]P16455MGMT
T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
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
T53524DI0160Gastrointestinal stromal tumour[ICD-11: 2B5B]P16234PDGFRA
T53524DI0225Kaposi sarcoma[ICD-11: 2B57]P16234PDGFRA
T53524DI0403Thrombocytopenia[ICD-11: 3B64]P16234PDGFRA
T40954DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]P47989XDH
T40954DI0266Mineral deficiency[ICD-11: 5B5K]P47989XDH
T15610DI0012Acute myeloid leukaemia[ICD-11: 2A60]P55786NPEPPS
T15610DI0284Myelodysplastic syndrome[ICD-11: 2A37]P55786NPEPPS
T70518DI0037Asthma[ICD-11: CA23]P16152CBR1
T35486DI0095Colorectal cancer[ICD-11: 2B91]P01111NRAS
T35486DI0172Head and neck cancer[ICD-11: 2D42]P01111NRAS
T35486DI0238Lung cancer[ICD-11: 2C25]P01111NRAS
T35486DI0326Pancreatic cancer[ICD-11: 2C10]P01111NRAS
T35486DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P01111NRAS
T32578DI0028Anemia[ICD-11: 3A00-3A9Z]P05231IL6
T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1
T74500DI0004Acidosis[ICD-11: 5C73]Q9UK17KCND3

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