beta-Thujaplicin



Compound IDCDAMM02083
Common namebeta-Thujaplicin
IUPAC name2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
Molecular formulaC10H12O2

Experimental data

Retention time10.85
Adduct[M+H]+
Actual mz165.09
Theoretical mz165.091
Error6.52
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.7662

Identifiers and class information

Inchi keyFUWUEFKEXZQKKA-UHFFFAOYSA-N
SmilesO=C1C=C(C=CC=C1O)C(C)C
SuperclassHydrocarbon derivatives
ClassTropones

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)2
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)164.204
Computed dipole moment(dipole)6.111
Total solvent accessible surface area (SASA)391.778
Hydrophobic component of SASA (FOSA)236.31
Hydrophilic component of SASA (FISA)102.807
Pie component of the SASA (PISA)52.661
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)630.714
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)2.75
Free energy of solvation of dipole (dip^2/V)0.0592154
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0070193
Globularity descriptor (glob)0.907849
Predicted polarizability in cubic angstroms (QPpolrz)18.306
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.488
Predicted octanol/gas partition coefficient (QPlogPoct)9.092
Predicted water/gas partition coefficient (QPlogPw)5.452
Predicted octanol/water partition coefficient (QPlogPo/w)1.444
Predicted aqueous solubility (QPlogS)-2.176
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.489
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.274
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1049.49
Predicted brain/blood partition coefficient (QPlogBB)-0.389
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)521.227
Predicted skin permeability, log Kp (QPlogKp)-3.037
PM3 calculated ionization potential (IP(ev))9.042
PM3 calculated electron affinity (EA(eV))0.748
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)-0.252
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)89.473
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)50.029
Number of nitrogen and oxygen atoms (#NandO)2
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
O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction
Q16790CA9Carbonic anhydrase IXT64567SwissTargetPrediction
Q96KS0EIT6HIF-prolyl hydroxylase 1T53904SwissTargetPrediction
P32297CHRNA3Neuronal acetylcholine receptor; alpha3/beta4T74166SwissTargetPrediction
P56524HDAC4Histone deacetylase 4T63816SwissTargetPrediction
Q92769HDAC2Histone deacetylase 2T51191SwissTargetPrediction
P14920DAOD-amino-acid oxidaseT33124SwissTargetPrediction and SEA
Q16719KYNUKynureninaseT99912SEA
P14174MIFMacrophage migration inhibitory factorT39977SwissTargetPrediction
Q9BY41HDAC8Histone deacetylase 8T28887SwissTargetPrediction
P21964COMTCatechol O-methyltransferase (by homology)T76904SEA
O75460ERN1Serine/threonine-protein kinase/endoribonuclease IRE1T01003SwissTargetPrediction
P15692VEGFAVascular endothelial growth factor AT20761SwissTargetPrediction
Q99523SORT1Neurotensin receptor 3T63233SEA
P15056BRAFSerine/threonine-protein kinase B-rafT99089SwissTargetPrediction
Q12791KCNMA1Calcium-activated potassium channel subunit alpha-1T66538SwissTargetPrediction
P14679TYRTyrosinaseT97035SwissTargetPrediction and SEA
P51575P2RX1P2X purinoceptor 1T69091SEA
Q99571P2RX4P2X purinoceptor 4T60330SEA
P09172DBHDopamine beta hydroxylaseT74937SEA
Q9NXA8SIRT5NAD-dependent deacetylase sirtuin-5T91940SEA
P01127PDGFBPlatelet-derived growth factor BT87350SEA
Q9GZT9EGLN1Egl nine homolog 1T32880SwissTargetPrediction

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
T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
T53904DI0010Acute disease anaemia[ICD-11: 3A90]Q96KS0EIT6
T74166DI0105Cough[ICD-11: MD12]P32297CHRNA3
T63816DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P56524HDAC4
T51191DI0241Lymphoma[ICD-11: 2A80-2A86]Q92769HDAC2
T51191DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q92769HDAC2
T33124DI0038Ataxic disorder[ICD-11: 8A03]P14920DAO
T33124DI0370Schizophrenia[ICD-11: 6A20]P14920DAO
T99912DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q16719KYNU
T99912DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q16719KYNU
T39977DI0403Thrombocytopenia[ICD-11: 3B64]P14174MIF
T28887DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9BY41HDAC8
T76904DI0331Parkinsonism[ICD-11: 8A00]P21964COMT
T01003DI0062Breast cancer[ICD-11: 2C60-2C6Y]O75460ERN1
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T63233DI0153Frontotemporal dementia[ICD-11: 6D83]Q99523SORT1
T99089DI0252Melanoma[ICD-11: 2C30]P15056BRAF
T66538DI0037Asthma[ICD-11: CA23]Q12791KCNMA1
T66538DI0154Functional bladder disorder[ICD-11: GC50]Q12791KCNMA1
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
T74937DI0175Heart failure[ICD-11: BD10-BD1Z]P09172DBH
T74937DI0341Post-traumatic stress disorder[ICD-11: 6B40]P09172DBH
T87350DI0121Diabetic foot ulcer[ICD-11: BD54]P01127PDGFB

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