Pseudostellarin B



Compound IDCDAMM01483
Common namePseudostellarin B
IUPAC name24-benzyl-18-butan-2-yl-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone
Molecular formulaC33H46N8O8

Experimental data

Retention time9.12
Adduct[M+H]+
Actual mz683.352
Theoretical mz683.351
Error0.91
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.7101

Identifiers and class information

Inchi keyQFUNIUYCQLWNMO-AJTDATPINA-N
SmilesO=C1NCC(=O)NCC(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC1)C(C)CC)CC=4C=CC=CC4
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)6
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)8
Number of rotatable bonds (#rotor)18
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)682.775
Computed dipole moment(dipole)8.083
Total solvent accessible surface area (SASA)937.158
Hydrophobic component of SASA (FOSA)562.542
Hydrophilic component of SASA (FISA)219.836
Pie component of the SASA (PISA)154.78
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1937.81
Number of hydrogen bond donors (donorHB)1.5
Number of hydrogen bond acceptors (accptHB)16.5
Free energy of solvation of dipole (dip^2/V)0.033719
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0215634
Globularity descriptor (glob)0.802096
Predicted polarizability in cubic angstroms (QPpolrz)61.317
Predicted hexadecane/gas partition coefficient (QPlogPC16)18.878
Predicted octanol/gas partition coefficient (QPlogPoct)32.275
Predicted water/gas partition coefficient (QPlogPw)31.219
Predicted octanol/water partition coefficient (QPlogPo/w)-1.936
Predicted aqueous solubility (QPlogS)1.505
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.651
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)5.523
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)3.954
Predicted brain/blood partition coefficient (QPlogBB)-2.799
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)32.922
Predicted skin permeability, log Kp (QPlogKp)-3.298
PM3 calculated ionization potential (IP(ev))9.529
PM3 calculated electron affinity (EA(eV))0.039
Number of likely metabolic reactions (#metab)9
Prediction of binding to human serum albumin (QPlogKhsa)-2.85
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)165.097
Van der Waals surface area (PSA)252.966
Number of nitrogen and oxygen atoms (#NandO)16
Number of violations of Lipinski’s rule of five (RuleOfFive)3
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P20309CHRM3Muscarinic acetylcholine receptor M3T67684SwissTargetPrediction
P00734F2ThrombinT94033SwissTargetPrediction
P08514ITGA2BIntegrin alpha-IIb/beta-3T50688SEA
P98170XIAPInhibitor of apoptosis protein 3T16769SwissTargetPrediction
P56524HDAC4Histone deacetylase 4T63816SEA
Q9UBN7HDAC6Histone deacetylase 6T22274SwissTargetPrediction
P07384CAPN1Calpain 1T92517SwissTargetPrediction
P22894MMP8Matrix metalloproteinase 8T08856SwissTargetPrediction
P08254MMP3Matrix metalloproteinase 3T86702SwissTargetPrediction
P14780MMP9Matrix metalloproteinase 9T54156SwissTargetPrediction
Q13547HDAC1Histone deacetylase 1T68547SwissTargetPrediction
P03956MMP1Matrix metalloproteinase 1T52450SwissTargetPrediction
P35372OPRM1Mu opioid receptorT47768SwissTargetPrediction and SEA
P41145OPRK1Kappa Opioid receptorT60693SwissTargetPrediction
P62993GRB2Growth factor receptor-bound protein 2T30926SEA
P35270SPRSubstance-P receptorT47094SwissTargetPrediction
P30559OXTROxytocin receptor (by homology)T84486SwissTargetPrediction and SEA
P37288AVPR1AVasopressin V1a receptor (by homology)T79232SwissTargetPrediction and SEA
P04229HLA-DRB1HLA class II histocompatibility antigen DRB1-1T83611SwissTargetPrediction
P34981TRHRThyrotropin-releasing hormone receptorT77796SwissTargetPrediction
P30518AVPR2Vasopressin V2 receptor (by homology)T66237SwissTargetPrediction and SEA
Q9UBU3GHRLAppetite-regulating hormoneT06850SwissTargetPrediction and SEA
P07711CTSLCathepsin LT98691SwissTargetPrediction
O43603GALR2Galanin receptor 2 (by homology)T13453SwissTargetPrediction
P47211GALR1Galanin receptor 1 (by homology)T78581SwissTargetPrediction
P32245MC4RMelanocortin receptor 4T72458SwissTargetPrediction
P07858CTSBCathepsin (B and K)T61746SwissTargetPrediction
Q92847GHSRGhrelin receptorT59604SwissTargetPrediction and SEA
P41143OPRD1Delta opioid receptorT58992SwissTargetPrediction
Q01726MC1RMelanocortin receptor 1T35842SwissTargetPrediction
P41968MC3RMelanocortin receptor 3T76846SwissTargetPrediction
P23946CMA1ChymaseT05114SwissTargetPrediction
P00742F10Thrombin and coagulation factor XT84631SwissTargetPrediction
P62942FKBP1AFK506-binding protein 1AT76059SwissTargetPrediction
P00750PLATTissue-type plasminogen activatorT45299SwissTargetPrediction
Q9HAN5TRP1Cationic trypsinogenT27602SwissTargetPrediction
Q13489BIRC3Baculoviral IAP repeat-containing protein 3T35173SwissTargetPrediction and SEA
Q13490BIRC2Baculoviral IAP repeat-containing protein 2T84780SwissTargetPrediction
O43193MLNRMotilin receptorT62306SwissTargetPrediction and SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
P06756ITGAVVitronectin receptor alphaT67103SEA
P05556ITGB1Integrin alpha2/beta1T01851SEA
P21730C5AR1C5a anaphylatoxin chemotactic receptorT15439SEA
O75908SOAT2Acyl coenzyme A:cholesterol acyltransferase 2T14463SEA
P21452TACR2Neurokinin 2 receptorT52790SEA
P25106ACKR3C-X-C chemokine receptor type 7T10491SEA
P61073CXCR4C-X-C chemokine receptor type 4T96079SEA
O00255MEN1MeninT17485SEA
P62937PPIACyclophilin AT47081SEA
Q96DB2HDAC11Histone deacetylase 11T97903SEA
P47901AVPR1BVasopressin V1b receptorT59881SEA
P15169CPN1Carboxypeptidase N, catalytic subunitT34471SEA
P05106ITGB3Integrin beta-3T26457SEA
P08648ITGA5Integrin alpha-5T29879SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T67684DI0037Asthma[ICD-11: CA23]P20309CHRM3
T67684DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P20309CHRM3
T67684DI0154Functional bladder disorder[ICD-11: GC50]P20309CHRM3
T67684DI0166Glaucoma[ICD-11: 9C61]P20309CHRM3
T67684DI0293Nausea/vomiting[ICD-11: MD90]P20309CHRM3
T67684DI0333Peptic ulcer[ICD-11: DA61]P20309CHRM3
T67684DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P20309CHRM3
T67684DI0371Sebaceous gland disorder[ICD-11: ED91]P20309CHRM3
T67684DI0382Sjogren syndrome[ICD-11: 4A43]P20309CHRM3
T67684DI0411Tonus and reflex abnormality[ICD-11: MB47]P20309CHRM3
T94033DI0052Bleeding disorder[ICD-11: GA20-GA21]P00734F2
T94033DI0091Coagulation defect[ICD-11: 3B10]P00734F2
T94033DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P00734F2
T94033DI0275Multiple sclerosis[ICD-11: 8A40]P00734F2
T94033DI0287Myocardial infarction[ICD-11: BA41-BA43]P00734F2
T94033DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P00734F2
T94033DI0403Thrombocytopenia[ICD-11: 3B64]P00734F2
T94033DI0405Thrombosis[ICD-11: DB61-GB90]P00734F2
T50688DI0007Acquired hypermelanosis[ICD-11: ED60]P08514ITGA2B
T50688DI0030Angina pectoris[ICD-11: BA40]P08514ITGA2B
T50688DI0287Myocardial infarction[ICD-11: BA41-BA43]P08514ITGA2B
T16769DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]P98170XIAP
T63816DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P56524HDAC4
T22274DI0274Multiple myeloma[ICD-11: 2A83]Q9UBN7HDAC6
T22274DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UBN7HDAC6
T08856DI0366Rheumatoid arthritis[ICD-11: FA20]P22894MMP8
T86702DI0101Corneal disease[ICD-11: 9A76-9A78]P08254MMP3
T86702DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P08254MMP3
T86702DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P08254MMP3
T86702DI0275Multiple sclerosis[ICD-11: 8A40]P08254MMP3
T86702DI0287Myocardial infarction[ICD-11: BA41-BA43]P08254MMP3
T86702DI0320Osteoarthritis[ICD-11: FA00-FA05]P08254MMP3
T86702DI0366Rheumatoid arthritis[ICD-11: FA20]P08254MMP3
T54156DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P14780MMP9
T54156DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P14780MMP9
T54156DI0395Stomach cancer[ICD-11: 2B72]P14780MMP9
T54156DI0419Ulcerative colitis[ICD-11: DD71]P14780MMP9
T68547DI0274Multiple myeloma[ICD-11: 2A83]Q13547HDAC1
T68547DI0283Mycosis fungoides[ICD-11: 2B01]Q13547HDAC1
T52450DI0238Lung cancer[ICD-11: 2C25]P03956MMP1
T47768DI0013Acute pain[ICD-11: MG31]P35372OPRM1
T47768DI0059Bowel habit change[ICD-11: ME05]P35372OPRM1
T47768DI0087Chronic pain[ICD-11: MG30]P35372OPRM1
T47768DI0101Corneal disease[ICD-11: 9A76-9A78]P35372OPRM1
T47768DI0105Cough[ICD-11: MD12]P35372OPRM1
T47768DI0117Depression[ICD-11: 6A70-6A7Z]P35372OPRM1
T47768DI0124Digestive system disease[ICD-11: DE2Z]P35372OPRM1
T47768DI0218Irritable bowel syndrome[ICD-11: DD91]P35372OPRM1
T47768DI0228Large intestine motility disorder[ICD-11: DB32]P35372OPRM1
T47768DI0317Opioid use disorder[ICD-11: 6C43]P35372OPRM1
T47768DI0324Pain[ICD-11: MG30-MG3Z]P35372OPRM1
T47768DI0349Pruritus[ICD-11: EC90]P35372OPRM1
T47768DI0374Sensation disturbance[ICD-11: MB40]P35372OPRM1
T60693DI0304Non-specific cutaneous vascular symptom[ICD-11: ME64]P41145OPRK1
T60693DI0324Pain[ICD-11: MG30-MG3Z]P41145OPRK1
T60693DI0349Pruritus[ICD-11: EC90]P41145OPRK1
T30926DI0012Acute myeloid leukaemia[ICD-11: 2A60]P62993GRB2
T30926DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P62993GRB2
T30926DI0250Mature B-cell lymphoma[ICD-11: 2A85]P62993GRB2
T30926DI0284Myelodysplastic syndrome[ICD-11: 2A37]P62993GRB2
T30926DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P62993GRB2
T47094DI0117Depression[ICD-11: 6A70-6A7Z]P35270SPR
T47094DI0293Nausea/vomiting[ICD-11: MD90]P35270SPR
T84486DI0009Acute diabete complication[ICD-11: 5A2Y]P30559OXTR
T84486DI0041Autism spectrum disorder[ICD-11: 6A02]P30559OXTR
T84486DI0340Postpartum haemorrhage[ICD-11: JA43]P30559OXTR
T79232DI0009Acute diabete complication[ICD-11: 5A2Y]P37288AVPR1A
T79232DI0041Autism spectrum disorder[ICD-11: 6A02]P37288AVPR1A
T79232DI0190Hypertension[ICD-11: BA00-BA04]P37288AVPR1A
T79232DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P37288AVPR1A
T79232DI0236Localisation[ICD-11: N.A.]P37288AVPR1A
T83611DI0275Multiple sclerosis[ICD-11: 8A40]P04229HLA-DRB1
T77796DI0072Central nervous system disease[ICD-11: 8A04-8D87]P34981TRHR
T66237DI0009Acute diabete complication[ICD-11: 5A2Y]P30518AVPR2
T66237DI0041Autism spectrum disorder[ICD-11: 6A02]P30518AVPR2
T66237DI0131Enuresis[ICD-11: 6C00]P30518AVPR2
T66237DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P30518AVPR2
T66237DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P30518AVPR2
T66237DI0338Polyuria[ICD-11: MF55]P30518AVPR2
T06850DI0120Diabetes mellitus[ICD-11: 5A10]Q9UBU3GHRL
T98691DI0263Middle East Respiratory Syndrome[ICD-11: 1D64]P07711CTSL
T98691DI0376Severe acute respiratory syndrome[ICD-11: 1D65]P07711CTSL
T78581DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P47211GALR1
T72458DI0192Hypoactive sexual desire dysfunction[ICD-11: HA00]P32245MC4R
T72458DI0228Large intestine motility disorder[ICD-11: DB32]P32245MC4R
T72458DI0308Obesity[ICD-11: 5B80-5B81]P32245MC4R
T61746DI0023Alopecia[ICD-11: ED70]P07858CTSB
T61746DI0025Alzheimer disease[ICD-11: 8A20]P07858CTSB
T61746DI0037Asthma[ICD-11: CA23]P07858CTSB
T61746DI0055Bone cancer[ICD-11: 2B5Z]P07858CTSB
T61746DI0060Brain cancer[ICD-11: 2A00]P07858CTSB
T61746DI0067Cardiac arrest[ICD-11: MC82]P07858CTSB
T61746DI0074Cerebral ischaemic stroke[ICD-11: 8B11]P07858CTSB
T61746DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P07858CTSB
T61746DI0087Chronic pain[ICD-11: MG30]P07858CTSB
T61746DI0110Cystic fibrosis[ICD-11: CA25]P07858CTSB
T61746DI0124Digestive system disease[ICD-11: DE2Z]P07858CTSB
T61746DI0178Hepatic fibrosis/cirrhosis[ICD-11: DB93]P07858CTSB
T61746DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P07858CTSB
T61746DI0253Meningioma[ICD-11: 2A01]P07858CTSB
T61746DI0262Metastatic tumour[ICD-11: 2D50-2E2Z]P07858CTSB
T61746DI0275Multiple sclerosis[ICD-11: 8A40]P07858CTSB
T61746DI0296Neurodegenerative disorder[ICD-11: 8A20-8A23]P07858CTSB
T61746DI0320Osteoarthritis[ICD-11: FA00-FA05]P07858CTSB
T61746DI0351Psoriasis[ICD-11: EA90]P07858CTSB
T61746DI0366Rheumatoid arthritis[ICD-11: FA20]P07858CTSB
T59604DI0087Chronic pain[ICD-11: MG30]Q92847GHSR
T59604DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]Q92847GHSR
T58992DI0059Bowel habit change[ICD-11: ME05]P41143OPRD1
T58992DI0218Irritable bowel syndrome[ICD-11: DD91]P41143OPRD1
T58992DI0324Pain[ICD-11: MG30-MG3Z]P41143OPRD1
T35842DI0192Hypoactive sexual desire dysfunction[ICD-11: HA00]Q01726MC1R
T35842DI0205Inborn porphyrin/heme metabolism error[ICD-11: 5C58]Q01726MC1R
T76846DI0308Obesity[ICD-11: 5B80-5B81]P41968MC3R
T76846DI0378Sexual dysfunction[ICD-11: HA00-HA01]P41968MC3R
T76846DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P41968MC3R
T05114DI0039Atopic eczema[ICD-11: EA80]P23946CMA1
T05114DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P23946CMA1
T05114DI0169Gram-positive bacterial infection[ICD-11: 1B74-1F40]P23946CMA1
T05114DI0175Heart failure[ICD-11: BD10-BD1Z]P23946CMA1
T05114DI0229Left ventricular failure[ICD-11: BD11]P23946CMA1
T05114DI0287Myocardial infarction[ICD-11: BA41-BA43]P23946CMA1
T84631DI0053Blood-forming organ disease[ICD-11: 3C0Z]P00742F10
T84631DI0080Christmas disease[ICD-11: 3B11]P00742F10
T84631DI0091Coagulation defect[ICD-11: 3B10]P00742F10
T84631DI0103Coronary thrombosis[ICD-11: BA43]P00742F10
T84631DI0114Deep vein thrombosis[ICD-11: BD71]P00742F10
T84631DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P00742F10
T84631DI0405Thrombosis[ICD-11: DB61-GB90]P00742F10
T84631DI0433Venous thromboembolism[ICD-11: BD72]P00742F10
T76059DI0331Parkinsonism[ICD-11: 8A00]P62942FKBP1A
T76059DI0349Pruritus[ICD-11: EC90]P62942FKBP1A
T76059DI0413Transplant rejection[ICD-11: NE84]P62942FKBP1A
T45299DI0052Bleeding disorder[ICD-11: GA20-GA21]P00750PLAT
T45299DI0345Procedure injury[ICD-11: NE81]P00750PLAT
T27602DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q9HAN5TRP1
T27602DI0274Multiple myeloma[ICD-11: 2A83]Q9HAN5TRP1
T35173DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]Q13489BIRC3
T84780DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]Q13490BIRC2
T62306DI0124Digestive system disease[ICD-11: DE2Z]O43193MLNR
T62306DI0159Gastroduodenal motor/secretory disorder[ICD-11: DA41]O43193MLNR
T62306DI0161Gastro-oesophageal reflux disease[ICD-11: DA22]O43193MLNR
T62306DI0218Irritable bowel syndrome[ICD-11: DD91]O43193MLNR
T62306DI0324Pain[ICD-11: MG30-MG3Z]O43193MLNR
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T67103DI0095Colorectal cancer[ICD-11: 2B91]P06756ITGAV
T67103DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06756ITGAV
T01851DI0060Brain cancer[ICD-11: 2A00]P05556ITGB1
T01851DI0238Lung cancer[ICD-11: 2C25]P05556ITGB1
T01851DI0365Retinopathy[ICD-11: 9B71]P05556ITGB1
T15439DI0431Vasculitis[ICD-11: 4A44]P21730C5AR1
T14463DI0017Adrenal cancer[ICD-11: 2D11]O75908SOAT2
T52790DI0218Irritable bowel syndrome[ICD-11: DD91]P21452TACR2
T10491DI0037Asthma[ICD-11: CA23]P25106ACKR3
T10491DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P25106ACKR3
T96079DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P61073CXCR4
T96079DI0274Multiple myeloma[ICD-11: 2A83]P61073CXCR4
T17485DI0012Acute myeloid leukaemia[ICD-11: 2A60]O00255MEN1
T17485DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]O00255MEN1
T47081DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P62937PPIA
T59881DI0009Acute diabete complication[ICD-11: 5A2Y]P47901AVPR1B
T59881DI0041Autism spectrum disorder[ICD-11: 6A02]P47901AVPR1B
T59881DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P47901AVPR1B
T29879DI0365Retinopathy[ICD-11: 9B71]P08648ITGA5

Copyright © 2025