Dianthin C



Compound IDCDAMM02017
Common nameDianthin C
IUPAC name3-benzyl-12-butan-2-yl-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
Molecular formulaC36H48N6O7

Experimental data

Retention time15.37
Adduct[M+H]+
Actual mz677.362
Theoretical mz677.365
Error5.43
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.0909

Identifiers and class information

Inchi keyHYJVANPNJUWJBY-NTFZUQPENA-N
SmilesO=C1NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC1)CC=3C=CC=CC3)CC4=CC=C(O)C=C4)C(C)C)C(C)CC
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)3
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)6
Number of rotatable bonds (#rotor)19
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)676.811
Computed dipole moment(dipole)7.67
Total solvent accessible surface area (SASA)958.045
Hydrophobic component of SASA (FOSA)502.579
Hydrophilic component of SASA (FISA)154.683
Pie component of the SASA (PISA)300.784
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1976.52
Number of hydrogen bond donors (donorHB)2.25
Number of hydrogen bond acceptors (accptHB)12.5
Free energy of solvation of dipole (dip^2/V)0.0297646
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0195711
Globularity descriptor (glob)0.795024
Predicted polarizability in cubic angstroms (QPpolrz)63.619
Predicted hexadecane/gas partition coefficient (QPlogPC16)20.007
Predicted octanol/gas partition coefficient (QPlogPoct)31.817
Predicted water/gas partition coefficient (QPlogPw)21.093
Predicted octanol/water partition coefficient (QPlogPo/w)1.824
Predicted aqueous solubility (QPlogS)-3.75
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.779
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)1.963
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)109.461
Predicted brain/blood partition coefficient (QPlogBB)-2.213
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)153.215
Predicted skin permeability, log Kp (QPlogKp)-1.487
PM3 calculated ionization potential (IP(ev))9.111
PM3 calculated electron affinity (EA(eV))-0.053
Number of likely metabolic reactions (#metab)9
Prediction of binding to human serum albumin (QPlogKhsa)-1.292
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)35.248
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)61.531
Van der Waals surface area (PSA)195.32
Number of nitrogen and oxygen atoms (#NandO)13
Number of violations of Lipinski’s rule of five (RuleOfFive)3
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
P15144ANPEPAminopeptidase NT67272SEA
O15379HDAC3Histone deacetylase 3T05090SEA
P08514ITGA2BIntegrin alpha-IIb/beta-3T50688SEA
P98170XIAPInhibitor of apoptosis protein 3T16769SwissTargetPrediction
P56524HDAC4Histone deacetylase 4T63816SEA
P07384CAPN1Calpain 1T92517SwissTargetPrediction
Q92769HDAC2Histone deacetylase 2T51191SwissTargetPrediction and SEA
Q13547HDAC1Histone deacetylase 1T68547SwissTargetPrediction
P35372OPRM1Mu opioid receptorT47768SwissTargetPrediction and SEA
P41145OPRK1Kappa Opioid receptorT60693SwissTargetPrediction and SEA
P62993GRB2Growth factor receptor-bound protein 2T30926SEA
P35270SPRSubstance-P receptorT47094SwissTargetPrediction
P30559OXTROxytocin receptor (by homology)T84486SwissTargetPrediction and SEA
P37288AVPR1AVasopressin V1a receptor (by homology)T79232SwissTargetPrediction and SEA
P30518AVPR2Vasopressin V2 receptor (by homology)T66237SEA
Q9UBU3GHRLAppetite-regulating hormoneT06850SEA
P07711CTSLCathepsin LT98691SwissTargetPrediction
Q92847GHSRGhrelin receptorT59604SEA
P41143OPRD1Delta opioid receptorT58992SwissTargetPrediction and SEA
Q01726MC1RMelanocortin receptor 1T35842SEA
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
P30874SSTR2Somatostatin receptor 2T53024SEA
P31391SSTR4Somatostatin receptor 4T62974SEA
P30872SSTR1Somatostatin receptor 1T16633SEA
P32745SSTR3Somatostatin receptor 3T13644SEA
O75908SOAT2Acyl coenzyme A:cholesterol acyltransferase 2T14463SEA
P21452TACR2Neurokinin 2 receptorT52790SEA
P25106ACKR3C-X-C chemokine receptor type 7T10491SEA
Q9UKP6UTS2RUrotensin II receptorT49072SEA
P29371TACR3Neurokinin 3 receptorT29683SwissTargetPrediction
Q9UIQ6LNPEPCystinyl aminopeptidaseT97537SEA
P61073CXCR4C-X-C chemokine receptor type 4T96079SEA
O00255MEN1MeninT17485SEA
P62937PPIACyclophilin AT47081SEA
Q96DB2HDAC11Histone deacetylase 11T97903SEA
P47901AVPR1BVasopressin V1b receptorT59881SEA
Q969S8HDAC10Histone deacetylase 10T94324SEA
P15169CPN1Carboxypeptidase N, catalytic subunitT34471SEA
Q9BY41HDAC8Histone deacetylase 8T28887SEA
P05106ITGB3Integrin beta-3T26457SEA
P08648ITGA5Integrin alpha-5T29879SEA
Q9UHJ5PRLRProlactin receptorT26226SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T67272DI0351Psoriasis[ICD-11: EA90]P15144ANPEP
T05090DI0241Lymphoma[ICD-11: 2A80-2A86]O15379HDAC3
T05090DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O15379HDAC3
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
T51191DI0241Lymphoma[ICD-11: 2A80-2A86]Q92769HDAC2
T51191DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q92769HDAC2
T68547DI0274Multiple myeloma[ICD-11: 2A83]Q13547HDAC1
T68547DI0283Mycosis fungoides[ICD-11: 2B01]Q13547HDAC1
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
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
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
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
T53024DI0108Cushing syndrome[ICD-11: 5A70]P30874SSTR2
T53024DI0122Diagnostic imaging[ICD-11: N.A.]P30874SSTR2
T53024DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P30874SSTR2
T62974DI0087Chronic pain[ICD-11: MG30]P31391SSTR4
T62974DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P31391SSTR4
T16633DI0108Cushing syndrome[ICD-11: 5A70]P30872SSTR1
T16633DI0395Stomach cancer[ICD-11: 2B72]P30872SSTR1
T13644DI0108Cushing syndrome[ICD-11: 5A70]P32745SSTR3
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
T49072DI0037Asthma[ICD-11: CA23]Q9UKP6UTS2R
T29683DI0254Menopausal disorder[ICD-11: GA30]P29371TACR3
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
T94324DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q969S8HDAC10
T28887DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9BY41HDAC8
T29879DI0365Retinopathy[ICD-11: 9B71]P08648ITGA5
T26226DI0143Fallopian tube cancer[ICD-11: 2C74]Q9UHJ5PRLR
T26226DI0321Ovarian cancer[ICD-11: 2C73]Q9UHJ5PRLR
T26226DI0334Peritoneal cancer[ICD-11: 2C51]Q9UHJ5PRLR
T26226DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UHJ5PRLR

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