Salignarine B



Compound IDCDAMM02471
Common nameSalignarine B
IUPAC nameN-[17-[1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
Molecular formulaC28H46N2O2

Experimental data

Retention time11.93
Adduct[M+H]+
Actual mz443.363
Theoretical mz443.363
Error0.05
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.9478

Identifiers and class information

Inchi keyVHUUFOJKTGMUTC-VXVFQYFINA-N
SmilesO=C(NC1CC2=CCC3C(CCC4(C)C(CCC34)C(N(C)C)C)C2(C)CC1O)C(=CC)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)1
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)5
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)442.684
Computed dipole moment(dipole)4.351
Total solvent accessible surface area (SASA)793.998
Hydrophobic component of SASA (FOSA)671.939
Hydrophilic component of SASA (FISA)79.918
Pie component of the SASA (PISA)42.142
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1513.12
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)6.2
Free energy of solvation of dipole (dip^2/V)0.0125091
Index of cohesive interaction in solids (ACxDN^.5/SA)0.011043
Globularity descriptor (glob)0.802775
Predicted polarizability in cubic angstroms (QPpolrz)51.593
Predicted hexadecane/gas partition coefficient (QPlogPC16)13.588
Predicted octanol/gas partition coefficient (QPlogPoct)23.099
Predicted water/gas partition coefficient (QPlogPw)10.394
Predicted octanol/water partition coefficient (QPlogPo/w)5.007
Predicted aqueous solubility (QPlogS)-6.284
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.671
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.65
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)431.46
Predicted brain/blood partition coefficient (QPlogBB)-0.166
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)220.62
Predicted skin permeability, log Kp (QPlogKp)-4.426
PM3 calculated ionization potential (IP(ev))9.081
PM3 calculated electron affinity (EA(eV))-0.192
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)1.249
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)90.462
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)60.883
Number of nitrogen and oxygen atoms (#NandO)4
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
Q9Y5N1HRH3Histamine H3 receptorT64765SwissTargetPrediction
P22303ACHEAcetylcholinesteraseT30082SwissTargetPrediction
Q12809KCNH2HERGT20251SwissTargetPrediction
P29475NOS1Nitric-oxide synthase, brainT16117SwissTargetPrediction
P14416DRD2Dopamine D2 receptorT67162SwissTargetPrediction
Q15125EBPAnti-estrogen binding site (AEBS)T25317SEA
P31213SRD5A2Steroid 5-alpha-reductase 2T71390SEA
P28223HTR2ASerotonin 2a (5-HT2a) receptorT32060SwissTargetPrediction
P31645SLC6A4Serotonin transporter (by homology)T27812SwissTargetPrediction
P42785PRCPLysosomal Pro-X carboxypeptidaseT20371SwissTargetPrediction
P08908HTR1ASerotonin 1a (5-HT1a) receptorT78709SwissTargetPrediction
P34969HTR7Serotonin 7 (5-HT7) receptorT79062SwissTargetPrediction
Q99705MCHR1Melanin-concentrating hormone receptor 1T09572SwissTargetPrediction
P10275ARAndrogen ReceptorT11211SwissTargetPrediction and SEA
Q92731ESR2Estrogen receptor betaT80896SwissTargetPrediction and SEA
P08185SERPINA6Corticosteroid binding globulinT88452SEA
P18405SRD5A1Steroid 5-alpha-reductase 1T70309SEA
P11511CYP19A1Cytochrome P450 19A1T13260SEA
Q9UHC9NPC1L1Niemann-Pick C1-like protein 1T33901SEA
Q8TDU6GPBAR1G-protein coupled bile acid receptor 1T86273SEA
P03372ESR1Estrogen receptor alphaT02506SEA
Q13133NR1H3LXR-alphaT52297SEA
P08069IGF1RInsulin-like growth factor I receptorT48069SwissTargetPrediction
Q9UM73ALKALK tyrosine kinase receptorT56418SwissTargetPrediction
P35462DRD3Dopamine D3 receptorT02551SwissTargetPrediction
P06276BCHEButyrylcholinesteraseT99799SwissTargetPrediction and SEA
O60674JAK2Tyrosine-protein kinase JAK2T08391SwissTargetPrediction
P06213INSRInsulin receptorT85435SwissTargetPrediction
P35270SPRSubstance-P receptorT47094SwissTargetPrediction
Q92847GHSRGhrelin receptorT59604SwissTargetPrediction
P41143OPRD1Delta opioid receptorT58992SwissTargetPrediction
Q13489BIRC3Baculoviral IAP repeat-containing protein 3T35173SwissTargetPrediction
P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA
P05093CYP17A1Cytochrome P450 17A1T89041SEA
P23458JAK1Tyrosine-protein kinase JAK1T62460SwissTargetPrediction
P31749AKT1Serine/threonine-protein kinase AKTT67619SwissTargetPrediction
P32246CCR1C-C chemokine receptor type 1T16016SwissTargetPrediction
Q9UNA0ADAMTS5ADAMTS5T98896SwissTargetPrediction
P52333JAK3Tyrosine-protein kinase JAK3T23172SwissTargetPrediction
Q05655PRKCDProtein kinase C deltaT44861SwissTargetPrediction
Q07912TNK2Tyrosine kinase non-receptor protein 2T63220SwissTargetPrediction
P41146OPRL1Nociceptin receptorT52921SwissTargetPrediction
Q99835SMOSmoothened homologT66505SwissTargetPrediction
P25929NPY1RNeuropeptide Y receptor type 1T89213SwissTargetPrediction
P31751AKT2Serine/threonine-protein kinase AKT2T94621SwissTargetPrediction
Q9Y243AKT3Serine/threonine-protein kinase AKTT71266SwissTargetPrediction
Q13976PRKG1cGMP-dependent protein kinase 1 betaT78543SwissTargetPrediction
Q04759PRKCQProtein kinase C thetaT23995SwissTargetPrediction
P35398RORANuclear receptor ROR-alphaT43206SEA
Q08881ITKTyrosine-protein kinase ITK/TSKT77537SwissTargetPrediction
P46663BDKRB1Bradykinin B1 receptorT58589SwissTargetPrediction
P21452TACR2Neurokinin 2 receptorT52790SwissTargetPrediction
O75173ADAMTS4ADAMTS4T79570SwissTargetPrediction
Q15375EPHA7Ephrin type-A receptor 7T57006SEA
O75751EMTHOrganic cation transporter 3T55948SEA
O15439ABCC4Multidrug resistance protein 4T39919SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T64765DI0392Somnolence[ICD-11: MG42]Q9Y5N1HRH3
T30082DI0025Alzheimer disease[ICD-11: 8A20]P22303ACHE
T30082DI0166Glaucoma[ICD-11: 9C61]P22303ACHE
T30082DI0282Myasthenia gravis[ICD-11: 8C6Y]P22303ACHE
T30082DI0313Oesophageal/gastroduodenal disorder[ICD-11: DD90]P22303ACHE
T30082DI0332Pediculosis[ICD-11: 1G00]P22303ACHE
T30082DI0421Unspecific substance harmful effect[ICD-11: NE6Z]P22303ACHE
T20251DI0175Heart failure[ICD-11: BD10-BD1Z]Q12809KCNH2
T16117DI0173Headache[ICD-11: 8A80-8A84]P29475NOS1
T16117DI0264Migraine[ICD-11: 8A80]P29475NOS1
T67162DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P14416DRD2
T67162DI0025Alzheimer disease[ICD-11: 8A20]P14416DRD2
T67162DI0037Asthma[ICD-11: CA23]P14416DRD2
T67162DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P14416DRD2
T67162DI0051Bipolar disorder[ICD-11: 6A60]P14416DRD2
T67162DI0063Breathing abnormality[ICD-11: MD11]P14416DRD2
T67162DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P14416DRD2
T67162DI0073Cerebral ischaemia[ICD-11: 8B1Z]P14416DRD2
T67162DI0117Depression[ICD-11: 6A70-6A7Z]P14416DRD2
T67162DI0124Digestive system disease[ICD-11: DE2Z]P14416DRD2
T67162DI0137Essential hypertension[ICD-11: BA00]P14416DRD2
T67162DI0142Faecal incontinence[ICD-11: ME07]P14416DRD2
T67162DI0156Gangrene[ICD-11: MC85]P14416DRD2
T67162DI0166Glaucoma[ICD-11: 9C61]P14416DRD2
T67162DI0175Heart failure[ICD-11: BD10-BD1Z]P14416DRD2
T67162DI0185Hyperaemia[ICD-11: 9A61-9B7Y]P14416DRD2
T67162DI0190Hypertension[ICD-11: BA00-BA04]P14416DRD2
T67162DI0196Hypotension[ICD-11: BA20-BA21]P14416DRD2
T67162DI0205Inborn porphyrin/heme metabolism error[ICD-11: 5C58]P14416DRD2
T67162DI0214Insomnia[ICD-11: 7A00-7A0Z]P14416DRD2
T67162DI0222Itching[ICD-11: 1F28-1G07]P14416DRD2
T67162DI0264Migraine[ICD-11: 8A80]P14416DRD2
T67162DI0293Nausea/vomiting[ICD-11: MD90]P14416DRD2
T67162DI0324Pain[ICD-11: MG30-MG3Z]P14416DRD2
T67162DI0331Parkinsonism[ICD-11: 8A00]P14416DRD2
T67162DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P14416DRD2
T67162DI0340Postpartum haemorrhage[ICD-11: JA43]P14416DRD2
T67162DI0354Psychotic disorder[ICD-11: 6A20-6A25]P14416DRD2
T67162DI0356Pulmonary hypertension[ICD-11: BB01]P14416DRD2
T67162DI0370Schizophrenia[ICD-11: 6A20]P14416DRD2
T67162DI0396Substance abuse[ICD-11: 6C40]P14416DRD2
T67162DI0408Thyrotoxicosis[ICD-11: 5A02]P14416DRD2
T67162DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P14416DRD2
T25317DI0366Rheumatoid arthritis[ICD-11: FA20]Q15125EBP
T71390DI0348Prostate hyperplasia[ICD-11: GA90]P31213SRD5A2
T32060DI0009Acute diabete complication[ICD-11: 5A2Y]P28223HTR2A
T32060DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P28223HTR2A
T32060DI0073Cerebral ischaemia[ICD-11: 8B1Z]P28223HTR2A
T32060DI0270Mood disorder[ICD-11: 6A60-6E23]P28223HTR2A
T32060DI0331Parkinsonism[ICD-11: 8A00]P28223HTR2A
T32060DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28223HTR2A
T32060DI0370Schizophrenia[ICD-11: 6A20]P28223HTR2A
T27812DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P31645SLC6A4
T27812DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P31645SLC6A4
T27812DI0087Chronic pain[ICD-11: MG30]P31645SLC6A4
T27812DI0096concerning food/fluid intake symptom[ICD-11: MG43]P31645SLC6A4
T27812DI0101Corneal disease[ICD-11: 9A76-9A78]P31645SLC6A4
T27812DI0105Cough[ICD-11: MD12]P31645SLC6A4
T27812DI0117Depression[ICD-11: 6A70-6A7Z]P31645SLC6A4
T27812DI0264Migraine[ICD-11: 8A80]P31645SLC6A4
T27812DI0301Nicotine use disorder[ICD-11: 6C4A]P31645SLC6A4
T27812DI0308Obesity[ICD-11: 5B80-5B81]P31645SLC6A4
T27812DI0324Pain[ICD-11: MG30-MG3Z]P31645SLC6A4
T78709DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P08908HTR1A
T78709DI0117Depression[ICD-11: 6A70-6A7Z]P08908HTR1A
T78709DI0190Hypertension[ICD-11: BA00-BA04]P08908HTR1A
T78709DI0264Migraine[ICD-11: 8A80]P08908HTR1A
T78709DI0270Mood disorder[ICD-11: 6A60-6E23]P08908HTR1A
T79062DI0025Alzheimer disease[ICD-11: 8A20]P34969HTR7
T79062DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P34969HTR7
T79062DI0051Bipolar disorder[ICD-11: 6A60]P34969HTR7
T79062DI0117Depression[ICD-11: 6A70-6A7Z]P34969HTR7
T79062DI0265Mild neurocognitive disorder[ICD-11: 6D71]P34969HTR7
T79062DI0331Parkinsonism[ICD-11: 8A00]P34969HTR7
T79062DI0370Schizophrenia[ICD-11: 6A20]P34969HTR7
T09572DI0308Obesity[ICD-11: 5B80-5B81]Q99705MCHR1
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
T80896DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q92731ESR2
T80896DI0108Cushing syndrome[ICD-11: 5A70]Q92731ESR2
T80896DI0254Menopausal disorder[ICD-11: GA30]Q92731ESR2
T80896DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]Q92731ESR2
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
T33901DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q9UHC9NPC1L1
T86273DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q8TDU6GPBAR1
T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
T52297DI0117Depression[ICD-11: 6A70-6A7Z]Q13133NR1H3
T48069DI0276Multiple structural anomalies syndrome[ICD-11: LD2F]P08069IGF1R
T48069DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P08069IGF1R
T48069DI0408Thyrotoxicosis[ICD-11: 5A02]P08069IGF1R
T56418DI0238Lung cancer[ICD-11: 2C25]Q9UM73ALK
T56418DI0251Mature T-cell lymphoma[ICD-11: 2A90]Q9UM73ALK
T56418DI0303Non-small-cell lung cancer[ICD-11: 2C25]Q9UM73ALK
T02551DI0051Bipolar disorder[ICD-11: 6A60]P35462DRD3
T02551DI0331Parkinsonism[ICD-11: 8A00]P35462DRD3
T99799DI0324Pain[ICD-11: MG30-MG3Z]P06276BCHE
T99799DI0411Tonus and reflex abnormality[ICD-11: MB47]P06276BCHE
T08391DI0039Atopic eczema[ICD-11: EA80]O60674JAK2
T08391DI0286Myeloproliferative neoplasm[ICD-11: 2A20]O60674JAK2
T08391DI0366Rheumatoid arthritis[ICD-11: FA20]O60674JAK2
T08391DI0404Thrombocytosis[ICD-11: 3B63]O60674JAK2
T85435DI0009Acute diabete complication[ICD-11: 5A2Y]P06213INSR
T85435DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P06213INSR
T47094DI0117Depression[ICD-11: 6A70-6A7Z]P35270SPR
T47094DI0293Nausea/vomiting[ICD-11: MD90]P35270SPR
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
T35173DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]Q13489BIRC3
T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD
T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1
T62460DI0039Atopic eczema[ICD-11: EA80]P23458JAK1
T62460DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P23458JAK1
T62460DI0366Rheumatoid arthritis[ICD-11: FA20]P23458JAK1
T62460DI0404Thrombocytosis[ICD-11: 3B63]P23458JAK1
T67619DI0062Breast cancer[ICD-11: 2C60-2C6Y]P31749AKT1
T16016DI0120Diabetes mellitus[ICD-11: 5A10]P32246CCR1
T16016DI0366Rheumatoid arthritis[ICD-11: FA20]P32246CCR1
T98896DI0320Osteoarthritis[ICD-11: FA00-FA05]Q9UNA0ADAMTS5
T23172DI0023Alopecia[ICD-11: ED70]P52333JAK3
T23172DI0039Atopic eczema[ICD-11: EA80]P52333JAK3
T23172DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P52333JAK3
T23172DI0366Rheumatoid arthritis[ICD-11: FA20]P52333JAK3
T44861DI0287Myocardial infarction[ICD-11: BA41-BA43]Q05655PRKCD
T52921DI0039Atopic eczema[ICD-11: EA80]P41146OPRL1
T52921DI0117Depression[ICD-11: 6A70-6A7Z]P41146OPRL1
T52921DI0173Headache[ICD-11: 8A80-8A84]P41146OPRL1
T52921DI0175Heart failure[ICD-11: BD10-BD1Z]P41146OPRL1
T66505DI0047Basal cell carcinoma[ICD-11: 2C32]Q99835SMO
T66505DI0085Chronic myelomonocytic leukaemia[ICD-11: 2A40]Q99835SMO
T66505DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q99835SMO
T89213DI0050Binge eating disorder[ICD-11: 6B82]P25929NPY1R
T89213DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P25929NPY1R
T89213DI0174Heart disease[ICD-11: BA41-BA42]P25929NPY1R
T89213DI0190Hypertension[ICD-11: BA00-BA04]P25929NPY1R
T89213DI0308Obesity[ICD-11: 5B80-5B81]P25929NPY1R
T71266DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q9Y243AKT3
T23995DI0413Transplant rejection[ICD-11: NE84]Q04759PRKCQ
T43206DI0235Liver cancer[ICD-11: 2C12]P35398RORA
T43206DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P35398RORA
T58589DI0320Osteoarthritis[ICD-11: FA00-FA05]P46663BDKRB1
T58589DI0365Retinopathy[ICD-11: 9B71]P46663BDKRB1
T58589DI0366Rheumatoid arthritis[ICD-11: FA20]P46663BDKRB1
T52790DI0218Irritable bowel syndrome[ICD-11: DD91]P21452TACR2

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