Scutianine F



Compound IDCDAMM02578
Common nameScutianine F
IUPAC nameN-(7-benzyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
Molecular formulaC38H45N5O5

Experimental data

Retention time15.04
Adduct[M+H]+
Actual mz652.353
Theoretical mz652.349
Error5.71
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.4948

Identifiers and class information

Inchi keyOKWFLKIFQAURIN-MSJXXNHJNA-N
SmilesO=C1NC=CC=2C=CC(OC(C(NC(=O)C3N(C(=O)C(NC)CC=4C=CC=CC4)CCC3)C(=O)NC1CC=5C=CC=CC5)C(C)C)=CC2
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)0
Number of non-conjugated amide groups (#amide)3
Number of rotatable bonds (#rotor)9
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)651.804
Computed dipole moment(dipole)4.953
Total solvent accessible surface area (SASA)885.448
Hydrophobic component of SASA (FOSA)431.058
Hydrophilic component of SASA (FISA)66.06
Pie component of the SASA (PISA)388.33
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1880.22
Number of hydrogen bond donors (donorHB)2.5
Number of hydrogen bond acceptors (accptHB)11.25
Free energy of solvation of dipole (dip^2/V)0.0130464
Index of cohesive interaction in solids (ACxDN^.5/SA)0.020089
Globularity descriptor (glob)0.832033
Predicted polarizability in cubic angstroms (QPpolrz)67.022
Predicted hexadecane/gas partition coefficient (QPlogPC16)18.955
Predicted octanol/gas partition coefficient (QPlogPoct)32.658
Predicted water/gas partition coefficient (QPlogPw)20.21
Predicted octanol/water partition coefficient (QPlogPo/w)3.818
Predicted aqueous solubility (QPlogS)-4.302
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.806
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.705
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)313.466
Predicted brain/blood partition coefficient (QPlogBB)-0.217
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)305.971
Predicted skin permeability, log Kp (QPlogKp)-2.568
PM3 calculated ionization potential (IP(ev))9.129
PM3 calculated electron affinity (EA(eV))0.077
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)0.129
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)81.019
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)33.939
Van der Waals surface area (PSA)126.917
Number of nitrogen and oxygen atoms (#NandO)10
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
P00797RENReninT61622SEA
P15144ANPEPAminopeptidase NT67272SEA
P00734F2ThrombinT94033SEA
P98170XIAPInhibitor of apoptosis protein 3T16769SEA
P08473MMENeprilysinT05409SEA
P42785PRCPLysosomal Pro-X carboxypeptidaseT20371SEA
P00747PLGPlasminogenT89034SEA
P43235CTSKCathepsin KT11388SEA
P12955PEPDXaa-Pro dipeptidaseT94823SEA
Q9BZP6CHIAAcidic mammalian chitinase (by homology)T51597SEA
P17655CAPN2Calpain 2T86837SEA
P35372OPRM1Mu opioid receptorT47768SEA
P42575CASP2Caspase-2T09128SEA
P35270SPRSubstance-P receptorT47094SEA
P37288AVPR1AVasopressin V1a receptor (by homology)T79232SEA
P34981TRHRThyrotropin-releasing hormone receptorT77796SEA
P30518AVPR2Vasopressin V2 receptor (by homology)T66237SEA
P07711CTSLCathepsin LT98691SEA
P07858CTSBCathepsin (B and K)T61746SEA
P23946CMA1ChymaseT05114SEA
P62942FKBP1AFK506-binding protein 1AT76059SEA
P00750PLATTissue-type plasminogen activatorT45299SEA
Q13489BIRC3Baculoviral IAP repeat-containing protein 3T35173SEA
Q13490BIRC2Baculoviral IAP repeat-containing protein 2T84780SEA
P04035HMGCRHMG-CoA reductaseT53585SEA
P04439HLA-AHLA class I histocompatibility antigen A-3T08985SEA
P14091CTSECathepsin ET16891SEA
Q9BYF1ACE2Angiotensin-converting enzyme 2T27889SEA
P17301ITGA2Integrin alpha-2T55293SEA
P05556ITGB1Integrin alpha2/beta1T01851SEA
P21730C5AR1C5a anaphylatoxin chemotactic receptorT15439SEA
Q99895CTRCChymotrypsin CT10118SEA
P50052AGTR2Angiotensin II receptorT09909SEA
P30989NTSR1Neurotensin receptor 1T02728SEA
Q16581C3AR1C3a anaphylatoxin chemotactic receptorT30219SEA
P26010ITGB7Integrin alpha-4/beta-7T07403SEA
Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
P42226STAT6Signal transducer and activator of transcription 6T20585SEA
Q9UNI1CELA1Elastase 1T22839SEA
P47901AVPR1BVasopressin V1b receptorT59881SEA
Q13451FKBP5Peptidyl-prolyl cis-trans isomerase FKBP5T98337SEA
P13612ITGA4Integrin alpha-4T97587SEA
Q9Y337KLK5Kallikrein 5T11808SEA
P08311CTSGCathepsin GT86385SEA
P15169CPN1Carboxypeptidase N, catalytic subunitT34471SEA
O43895XPNPEP2Xaa-Pro aminopeptidase 2T68320SEA
P09668CTSHCathepsin (H and K)T40103SEA
O60235TMPRSS11DTransmembrane protease serine 11DT00302SEA
P22735TGM1Protein-glutamine gamma-glutamyltransferase KT63217SEA
Q9GZQ6NPFFR1Neuropeptide FF receptor 1T79780SEA
Q9Y5X5NPFFR2Neuropeptide FF receptor 2T90818SEA
O95665NTSR2Neurotensin receptor type 2T95605SEA
Q9HB89NMUR1Neuromedin-U receptor 1T83382SEA
Q9HAN5TRP1Cationic trypsinogenT27602SEA
O15393TMPRSS2HUMAN transmembrane protease serine 2T99908SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T61622DI0190Hypertension[ICD-11: BA00-BA04]P00797REN
T67272DI0351Psoriasis[ICD-11: EA90]P15144ANPEP
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
T16769DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]P98170XIAP
T05409DI0175Heart failure[ICD-11: BD10-BD1Z]P08473MME
T89034DI0030Angina pectoris[ICD-11: BA40]P00747PLG
T89034DI0052Bleeding disorder[ICD-11: GA20-GA21]P00747PLG
T89034DI0254Menopausal disorder[ICD-11: GA30]P00747PLG
T89034DI0287Myocardial infarction[ICD-11: BA41-BA43]P00747PLG
T89034DI0345Procedure injury[ICD-11: NE81]P00747PLG
T89034DI0357Pulmonary thromboembolism[ICD-11: BB00]P00747PLG
T11388DI0237Low bone mass disorder[ICD-11: FB83]P43235CTSK
T86837DI0106COVID-19[ICD-11: 1D6Y]P17655CAPN2
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
T47094DI0117Depression[ICD-11: 6A70-6A7Z]P35270SPR
T47094DI0293Nausea/vomiting[ICD-11: MD90]P35270SPR
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
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
T98691DI0263Middle East Respiratory Syndrome[ICD-11: 1D64]P07711CTSL
T98691DI0376Severe acute respiratory syndrome[ICD-11: 1D65]P07711CTSL
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
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
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
T35173DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]Q13489BIRC3
T84780DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]Q13490BIRC2
T53585DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P04035HMGCR
T53585DI0102Coronary atherosclerosis[ICD-11: BA52]P04035HMGCR
T53585DI0128Dyslipidemia[ICD-11: 5C80-5C81]P04035HMGCR
T53585DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P04035HMGCR
T53585DI0275Multiple sclerosis[ICD-11: 8A40]P04035HMGCR
T53585DI0287Myocardial infarction[ICD-11: BA41-BA43]P04035HMGCR
T53585DI0324Pain[ICD-11: MG30-MG3Z]P04035HMGCR
T27889DI0009Acute diabete complication[ICD-11: 5A2Y]Q9BYF1ACE2
T27889DI0217Intrathoracic organs injury[ICD-11: NB32]Q9BYF1ACE2
T27889DI0356Pulmonary hypertension[ICD-11: BB01]Q9BYF1ACE2
T55293DI0095Colorectal cancer[ICD-11: 2B91]P17301ITGA2
T55293DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P17301ITGA2
T01851DI0060Brain cancer[ICD-11: 2A00]P05556ITGB1
T01851DI0238Lung cancer[ICD-11: 2C25]P05556ITGB1
T01851DI0365Retinopathy[ICD-11: 9B71]P05556ITGB1
T15439DI0431Vasculitis[ICD-11: 4A44]P21730C5AR1
T09909DI0190Hypertension[ICD-11: BA00-BA04]P50052AGTR2
T09909DI0373Secondary hypertension[ICD-11: BA04]P50052AGTR2
T02728DI0207Indeterminate colitis[ICD-11: DD72]P30989NTSR1
T07403DI0107Crohn disease[ICD-11: DD70]P26010ITGB7
T22839DI0024Alpha-1-antitrypsin deficiency[ICD-11: 5C5A]Q9UNI1CELA1
T22839DI0065Bronchitis[ICD-11: CA20]Q9UNI1CELA1
T59881DI0009Acute diabete complication[ICD-11: 5A2Y]P47901AVPR1B
T59881DI0041Autism spectrum disorder[ICD-11: 6A02]P47901AVPR1B
T59881DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P47901AVPR1B
T97587DI0107Crohn disease[ICD-11: DD70]P13612ITGA4
T97587DI0275Multiple sclerosis[ICD-11: 8A40]P13612ITGA4
T97587DI0419Ulcerative colitis[ICD-11: DD71]P13612ITGA4
T86385DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P08311CTSG
T63217DI0045Autosomal Recessive Ichthyosis[ICD-11: EC20]P22735TGM1
T27602DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q9HAN5TRP1
T27602DI0274Multiple myeloma[ICD-11: 2A83]Q9HAN5TRP1
T99908DI0106COVID-19[ICD-11: 1D6Y]O15393TMPRSS2

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