Maingayine



Compound IDCDAMM01806
Common nameMaingayine
IUPAC name6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one
Molecular formulaC21H27NO

Experimental data

Retention time16.1
Adduct[M+H]+
Actual mz310.215
Theoretical mz310.216
Error3.47
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.8627

Identifiers and class information

Inchi keyBQDQUFADQUPXAM-BYBPWQIQNA-N
SmilesO=C1C=CC2(C(=C1)CCC3C2CCC45C=NC(C)C5CCC34)C
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

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)0
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)309.45
Computed dipole moment(dipole)6.657
Total solvent accessible surface area (SASA)557.782
Hydrophobic component of SASA (FOSA)375.474
Hydrophilic component of SASA (FISA)82.538
Pie component of the SASA (PISA)99.77
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1024.06
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)3.5
Free energy of solvation of dipole (dip^2/V)0.0432713
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.880883
Predicted polarizability in cubic angstroms (QPpolrz)35.782
Predicted hexadecane/gas partition coefficient (QPlogPC16)9.126
Predicted octanol/gas partition coefficient (QPlogPoct)14.01
Predicted water/gas partition coefficient (QPlogPw)5.749
Predicted octanol/water partition coefficient (QPlogPo/w)3.817
Predicted aqueous solubility (QPlogS)-4.955
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.378
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.935
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1633.77
Predicted brain/blood partition coefficient (QPlogBB)-0.146
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)840.977
Predicted skin permeability, log Kp (QPlogKp)-2.689
PM3 calculated ionization potential (IP(ev))10.129
PM3 calculated electron affinity (EA(eV))0.643
Number of likely metabolic reactions (#metab)1
Prediction of binding to human serum albumin (QPlogKhsa)0.655
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
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)43.812
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
P31213SRD5A2Steroid 5-alpha-reductase 2T71390SEA
P10275ARAndrogen ReceptorT11211SEA
P08235NR3C2Mineralocorticoid receptorT72168SEA
P04150NR3C1Glucocorticoid receptorT40016SEA
P08185SERPINA6Corticosteroid binding globulinT88452SEA
P18405SRD5A1Steroid 5-alpha-reductase 1T70309SEA
P11511CYP19A1Cytochrome P450 19A1T13260SEA
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
P41145OPRK1Kappa Opioid receptorT60693SwissTargetPrediction
P14061HSD17B1Estradiol 17-beta-dehydrogenase 1T44011SwissTargetPrediction
P05093CYP17A1Cytochrome P450 17A1T89041SwissTargetPrediction and SEA
P05231IL6Interleukin-6T32578SEA
Q9UG96ICH2Caspase-4T53469SEA
O75751EMTHOrganic cation transporter 3T55948SEA
Q6DJV7ICH3Caspase-5T89565SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T71390DI0348Prostate hyperplasia[ICD-11: GA90]P31213SRD5A2
T11211DI0005Acne vulgaris[ICD-11: ED80]P10275AR
T11211DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10275AR
T11211DI0021Alcoholic liver disease[ICD-11: DB94]P10275AR
T11211DI0062Breast cancer[ICD-11: 2C60-2C6Y]P10275AR
T11211DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P10275AR
T11211DI0145Female pelvic pain[ICD-11: GA34]P10275AR
T11211DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P10275AR
T11211DI0237Low bone mass disorder[ICD-11: FB83]P10275AR
T11211DI0247Mammary tumour[ICD-11: 2C60-2C6Z]P10275AR
T11211DI0346Prostate cancer[ICD-11: 2C82]P10275AR
T11211DI0401Testicular dysfunction[ICD-11: 5A81]P10275AR
T72168DI0018Adrenocortical insufficiency[ICD-11: 5A74]P08235NR3C2
T72168DI0083Chronic kidney disease[ICD-11: GB61]P08235NR3C2
T72168DI0100Contraceptive management[ICD-11: QA21]P08235NR3C2
T72168DI0175Heart failure[ICD-11: BD10-BD1Z]P08235NR3C2
T72168DI0190Hypertension[ICD-11: BA00-BA04]P08235NR3C2
T72168DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P08235NR3C2
T40016DI0016Adaptive immunity immunodeficiency[ICD-11: 4A01]P04150NR3C1
T40016DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P04150NR3C1
T40016DI0037Asthma[ICD-11: CA23]P04150NR3C1
T40016DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P04150NR3C1
T40016DI0108Cushing syndrome[ICD-11: 5A70]P04150NR3C1
T40016DI0280Muscular dystrophy[ICD-11: 8C70]P04150NR3C1
T40016DI0314Oesophagitis[ICD-11: DA24]P04150NR3C1
T40016DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P04150NR3C1
T40016DI0366Rheumatoid arthritis[ICD-11: FA20]P04150NR3C1
T40016DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04150NR3C1
T40016DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]P04150NR3C1
T88452DI0037Asthma[ICD-11: CA23]P08185SERPINA6
T88452DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P08185SERPINA6
T88452DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08185SERPINA6
T70309DI0347Prostate disease[ICD-11: GA91]P18405SRD5A1
T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
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
T60693DI0304Non-specific cutaneous vascular symptom[ICD-11: ME64]P41145OPRK1
T60693DI0324Pain[ICD-11: MG30-MG3Z]P41145OPRK1
T60693DI0349Pruritus[ICD-11: EC90]P41145OPRK1
T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1
T32578DI0028Anemia[ICD-11: 3A00-3A9Z]P05231IL6

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