L-Agaridoxin



Compound IDCDAMM01753
Common nameL-Agaridoxin
IUPAC name2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid
Molecular formulaC11H14N2O5

Experimental data

Retention time0.36
Adduct[2M+Na]+
Actual mz531.162
Theoretical mz531.169
Error13.78
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.5242

Identifiers and class information

Inchi keyHJLNKWYSKFDHDG-UHFFFAOYNA-N
SmilesO=C(O)C(N)CCC(=O)NC1=CC=C(O)C(O)=C1
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)1
Number of non-conjugated amine groups (#amine)1
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)8
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)254.242
Computed dipole moment(dipole)2.584
Total solvent accessible surface area (SASA)505.259
Hydrophobic component of SASA (FOSA)79.257
Hydrophilic component of SASA (FISA)296.084
Pie component of the SASA (PISA)129.918
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)821.808
Number of hydrogen bond donors (donorHB)6
Number of hydrogen bond acceptors (accptHB)7
Free energy of solvation of dipole (dip^2/V)0.0081238
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0339359
Globularity descriptor (glob)0.839777
Predicted polarizability in cubic angstroms (QPpolrz)22.839
Predicted hexadecane/gas partition coefficient (QPlogPC16)10.047
Predicted octanol/gas partition coefficient (QPlogPoct)20.276
Predicted water/gas partition coefficient (QPlogPw)17.751
Predicted octanol/water partition coefficient (QPlogPo/w)-2.829
Predicted aqueous solubility (QPlogS)-1.252
Conformation-independent predicted aqueous solubility (CIQPlogS)-0.955
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.663
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.974
Predicted brain/blood partition coefficient (QPlogBB)-2.319
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.387
Predicted skin permeability, log Kp (QPlogKp)-7.813
PM3 calculated ionization potential (IP(ev))8.592
PM3 calculated electron affinity (EA(eV))0.068
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)-1.006
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0
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)154.168
Number of nitrogen and oxygen atoms (#NandO)7
Number of violations of Lipinski’s rule of five (RuleOfFive)1
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
O43570CA12Carbonic anhydrase XIIT16987SEA
Q16790CA9Carbonic anhydrase IXT64567SEA
P09960LTA4HLeukotriene A4 hydrolaseT03691SEA
O15379HDAC3Histone deacetylase 3T05090SEA
Q14833GRM4Metabotropic glutamate receptor 4T99402SEA
O00222GRM8Metabotropic glutamate receptor 8T77548SEA
P00915CA1Carbonic anhydrase IT13201SEA
P02766TTRTransthyretinT86462SEA
P00918CA2Carbonic anhydrase IIT20401SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
P22748CA4Carbonic anhydrase IVT53378SEA
P43005SLC1A1Excitatory amino acid transporter 3T31721SEA
O15303GRM6Metabotropic glutamate receptor 6T55956SEA
Q9UKV0HDAC9Histone deacetylase 9T03687SEA
Q92769HDAC2Histone deacetylase 2T51191SEA
Q9H3R0KDM4CLysine-specific demethylase 4CT73863SEA
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
P07101THTyrosine 3-hydroxylaseT62390SEA
Q16719KYNUKynureninaseT99912SEA
Q01650SLC7A5L-type amino acid transporter 1 (by homology)T48330SEA
P08575PTPRCLeukocyte common antigenT43115SEA
Q9Y4C1KDM3ALysine-specific demethylase 3AT25362SEA
P10827THRAThyroid hormone receptor alphaT79591SEA
P10828THRBThyroid hormone receptor beta-1T98933SEA
P42575CASP2Caspase-2T09128SEA
P16050ALOX15Arachidonate 15-lipoxygenaseT16042SEA
O14746TERTTelomerase reverse transcriptaseT86052SEA
P16581SELESelectin ET72835SEA
P09211GSTP1Glutathione S-transferase PiT21669SEA
P08263GSTA1Glutathione S-transferase A1T17221SEA
P39900MMP12Matrix metalloproteinase 12T03500SEA
P42574CASP3Caspase-3T57943SEA
P16109SELPP-selectinT10965SEA
P14151SELLLeukocyte adhesion molecule-1T60526SEA
P43003SLC1A3Excitatory amino acid transporter 1T86582SEA
Q92820GGHGamma-glutamyl hydrolaseT71646SEA
P01130LDLRLDL receptorT94692SEA
Q04760GLO1Glyoxalase IT88285SEA
Q13822ENPP2AutotaxinT63512SEA
Q96DB2HDAC11Histone deacetylase 11T97903SEA
P05089ARG1Arginase-1 (by homology)T63224SEA
Q969S8HDAC10Histone deacetylase 10T94324SEA
P12004PCNAProliferating cell nuclear antigenT21782SEA
P15169CPN1Carboxypeptidase N, catalytic subunitT34471SEA
P09210GSTA2Glutathione S-transferase A2T53510SEA
Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
Q9BY41HDAC8Histone deacetylase 8T28887SEA
P51843NR0B1Orphan nuclear receptor DAX-1T23191SEA
P05106ITGB3Integrin beta-3T26457SEA
P00480OTCOrnithine transcarbamylaseT52098SEA
Q9NYN9PTPN13FAP-1 messenger RNAT09672SEA
Q6ZQN7SLCO4C1Organic anion transporter M1T36053SEA
Q9NXA8SIRT5NAD-dependent deacetylase sirtuin-5T91940SEA

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
T03691DI0012Acute myeloid leukaemia[ICD-11: 2A60]P09960LTA4H
T05090DI0241Lymphoma[ICD-11: 2A80-2A86]O15379HDAC3
T05090DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O15379HDAC3
T99402DI0331Parkinsonism[ICD-11: 8A00]Q14833GRM4
T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
T86462DI0026Amyloidosis[ICD-11: 5D00]P02766TTR
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
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
T51191DI0241Lymphoma[ICD-11: 2A80-2A86]Q92769HDAC2
T51191DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q92769HDAC2
T62390DI0019Adrenomedullary hyperfunction[ICD-11: 5A75]P07101TH
T62390DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P07101TH
T99912DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q16719KYNU
T99912DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q16719KYNU
T43115DI0012Acute myeloid leukaemia[ICD-11: 2A60]P08575PTPRC
T43115DI0414Transplanted organ/tissue[ICD-11: QB63]P08575PTPRC
T79591DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10827THRA
T79591DI0197Hypo-thyroidism[ICD-11: 5A00]P10827THRA
T98933DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10828THRB
T86052DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]O14746TERT
T86052DI0284Myelodysplastic syndrome[ICD-11: 2A37]O14746TERT
T86052DI0326Pancreatic cancer[ICD-11: 2C10]O14746TERT
T72835DI0012Acute myeloid leukaemia[ICD-11: 2A60]P16581SELE
T72835DI0037Asthma[ICD-11: CA23]P16581SELE
T72835DI0039Atopic eczema[ICD-11: EA80]P16581SELE
T72835DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P16581SELE
T72835DI0088Circulatory system disease[ICD-11: BE2Z]P16581SELE
T72835DI0190Hypertension[ICD-11: BA00-BA04]P16581SELE
T72835DI0351Psoriasis[ICD-11: EA90]P16581SELE
T21669DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P09211GSTP1
T03500DI0037Asthma[ICD-11: CA23]P39900MMP12
T03500DI0238Lung cancer[ICD-11: 2C25]P39900MMP12
T03500DI0361Renal cell carcinoma[ICD-11: 2C90]P39900MMP12
T57943DI0060Brain cancer[ICD-11: 2A00]P42574CASP3
T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
T60526DI0037Asthma[ICD-11: CA23]P14151SELL
T60526DI0088Circulatory system disease[ICD-11: BE2Z]P14151SELL
T94692DI0238Lung cancer[ICD-11: 2C25]P01130LDLR
T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
T63224DI0258Metabolism inborn error[ICD-11: 5C50]P05089ARG1
T94324DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q969S8HDAC10
T21782DI0308Obesity[ICD-11: 5B80-5B81]P12004PCNA
T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
T28887DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9BY41HDAC8
T52098DI0258Metabolism inborn error[ICD-11: 5C50]P00480OTC
T36053DI0068Cardiac arrhythmia[ICD-11: BC9Z]Q6ZQN7SLCO4C1
T36053DI0175Heart failure[ICD-11: BD10-BD1Z]Q6ZQN7SLCO4C1

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