Azadironol



Compound IDCDAMM02311
Common nameAzadironol
IUPAC name(17-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Molecular formulaC32H42O6

Experimental data

Retention time14.96
Adduct[M+H]+
Actual mz523.306
Theoretical mz523.305
Error1
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.3654

Identifiers and class information

Inchi keySHLMROUFGOICOQ-DUIYGNLXNA-N
SmilesO=C(OC1CC2C(C=CC(=O)C2(C)C)(C)C3CCC4(C)C(O)CCC4C13C)C=CC5=CC=C(OC)C(O)=C5
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)1
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)7
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)522.68
Computed dipole moment(dipole)3.199
Total solvent accessible surface area (SASA)824.981
Hydrophobic component of SASA (FOSA)491.656
Hydrophilic component of SASA (FISA)160.131
Pie component of the SASA (PISA)173.194
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1597.38
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)7.2
Free energy of solvation of dipole (dip^2/V)0.0064076
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0123425
Globularity descriptor (glob)0.80105
Predicted polarizability in cubic angstroms (QPpolrz)54.932
Predicted hexadecane/gas partition coefficient (QPlogPC16)15.83
Predicted octanol/gas partition coefficient (QPlogPoct)25.296
Predicted water/gas partition coefficient (QPlogPw)12.449
Predicted octanol/water partition coefficient (QPlogPo/w)5.252
Predicted aqueous solubility (QPlogS)-7.372
Conformation-independent predicted aqueous solubility (CIQPlogS)-7.371
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.577
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)300.175
Predicted brain/blood partition coefficient (QPlogBB)-1.522
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)134.727
Predicted skin permeability, log Kp (QPlogKp)-3.189
PM3 calculated ionization potential (IP(ev))8.936
PM3 calculated electron affinity (EA(eV))0.886
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)1.198
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)76.122
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)108.423
Number of nitrogen and oxygen atoms (#NandO)6
Number of violations of Lipinski’s rule of five (RuleOfFive)2
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
P05067APPBeta amyloid A4 proteinT87024SEA
P23280CA6Carbonic anhydrase VIT06569SEA
P15121AKR1B1Aldose reductaseT26623SwissTargetPrediction
P11926ODC1Ornithine decarboxylaseT60366SEA
O00519FAAHAnandamide amidohydrolaseT11754SwissTargetPrediction
P07339CTSDCathepsin DT67102SwissTargetPrediction
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
P06746POLBDNA polymerase beta (by homology)T06958SwissTargetPrediction
P08253MMP2Matrix metalloproteinase 2T68251SwissTargetPrediction
Q13547HDAC1Histone deacetylase 1T68547SwissTargetPrediction
P08183ABCB1P-glycoprotein 1T25258SEA
O60674JAK2Tyrosine-protein kinase JAK2T08391SwissTargetPrediction
P56817BACE1Beta-secretase 1T79031SwissTargetPrediction
P45452MMP13Matrix metalloproteinase 13T34296SwissTargetPrediction
P25105PTAFRPlatelet activating factor receptorT87023SwissTargetPrediction
P49327FASNFatty acid synthaseT16514SwissTargetPrediction
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
Q08499PDE4DPhosphodiesterase 4DT02001SwissTargetPrediction
P25101EDNRAEndothelin receptor ET-AT23499SwissTargetPrediction
O76074PDE5APhosphodiesterase 5AT07663SwissTargetPrediction
Q9BV23ABHD6Monoacylglycerol lipase ABHD6T81452SwissTargetPrediction
P56373P2RX3P2X purinoceptor 3T17140SwissTargetPrediction
P10636MAPTMicrotubule-associated protein tauT45593SEA
Q04760GLO1Glyoxalase IT88285SEA
Q06418TYRO3Tyrosine-protein kinase receptor TYRO3T94880SwissTargetPrediction
O76083PDE9APhosphodiesterase 9AT17852SwissTargetPrediction
Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA
Q01064PDE1BPhosphodiesterase 1BT77613SwissTargetPrediction
Q9H4B7TUBB1Tubulin beta-1 chainT84397SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T87024DI0025Alzheimer disease[ICD-11: 8A20]P05067APP
T87024DI0122Diagnostic imaging[ICD-11: N.A.]P05067APP
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
T26623DI0298Neuropathy[ICD-11: 8C0Z]P15121AKR1B1
T26623DI0366Rheumatoid arthritis[ICD-11: FA20]P15121AKR1B1
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T67102DI0275Multiple sclerosis[ICD-11: 8A40]P07339CTSD
T16347DI0009Acute diabete complication[ICD-11: 5A2Y]P18031PTPN1
T16347DI0062Breast cancer[ICD-11: 2C60-2C6Y]P18031PTPN1
T16347DI0308Obesity[ICD-11: 5B80-5B81]P18031PTPN1
T16347DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P18031PTPN1
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
T68251DI0238Lung cancer[ICD-11: 2C25]P08253MMP2
T68547DI0274Multiple myeloma[ICD-11: 2A83]Q13547HDAC1
T68547DI0283Mycosis fungoides[ICD-11: 2B01]Q13547HDAC1
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T08391DI0039Atopic eczema[ICD-11: EA80]O60674JAK2
T08391DI0286Myeloproliferative neoplasm[ICD-11: 2A20]O60674JAK2
T08391DI0366Rheumatoid arthritis[ICD-11: FA20]O60674JAK2
T08391DI0404Thrombocytosis[ICD-11: 3B63]O60674JAK2
T79031DI0025Alzheimer disease[ICD-11: 8A20]P56817BACE1
T34296DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P45452MMP13
T87023DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P25105PTAFR
T16514DI0096concerning food/fluid intake symptom[ICD-11: MG43]P49327FASN
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T02001DI0411Tonus and reflex abnormality[ICD-11: MB47]Q08499PDE4D
T23499DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P25101EDNRA
T23499DI0356Pulmonary hypertension[ICD-11: BB01]P25101EDNRA
T23499DI0425Urinary system clinical symptom[ICD-11: MF8Y]P25101EDNRA
T07663DI0190Hypertension[ICD-11: BA00-BA04]O76074PDE5A
T07663DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]O76074PDE5A
T07663DI0378Sexual dysfunction[ICD-11: HA00-HA01]O76074PDE5A
T07663DI0411Tonus and reflex abnormality[ICD-11: MB47]O76074PDE5A
T17140DI0105Cough[ICD-11: MD12]P56373P2RX3
T45593DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10636MAPT
T45593DI0025Alzheimer disease[ICD-11: 8A20]P10636MAPT
T45593DI0265Mild neurocognitive disorder[ICD-11: 6D71]P10636MAPT
T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
T94880DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q06418TYRO3
T17852DI0025Alzheimer disease[ICD-11: 8A20]O76083PDE9A
T17852DI0115Dementia[ICD-11: 6D80-6D8Z]O76083PDE9A
T17852DI0165Genitourinary disease[ICD-11: GA0Z-GC8Z]O76083PDE9A
T17852DI0175Heart failure[ICD-11: BD10-BD1Z]O76083PDE9A
T17852DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]O76083PDE9A
T17852DI0331Parkinsonism[ICD-11: 8A00]O76083PDE9A
T17852DI0370Schizophrenia[ICD-11: 6A20]O76083PDE9A
T17852DI0381Sickle-cell disorder[ICD-11: 3A51]O76083PDE9A
T88505DI0038Ataxic disorder[ICD-11: 8A03]Q16236NFE2L2
T77613DI0265Mild neurocognitive disorder[ICD-11: 6D71]Q01064PDE1B
T84397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9H4B7TUBB1

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