Coroglaucigenin 3-O-sulfate



Compound IDCDAMM02301
Common nameCoroglaucigenin 3-O-sulfate
IUPAC name[14-hydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Molecular formulaC23H34O8S

Experimental data

Retention time10.31
Adduct[M+H]+
Actual mz471.205
Theoretical mz471.204
Error2.39
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.0749

Identifiers and class information

Inchi keyFHVGMXVCRMOQAV-COUMITRENA-N
SmilesO=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OS(=O)(=O)O)CCC5(CO)C4CCC23C
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)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)6
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)470.577
Computed dipole moment(dipole)6.285
Total solvent accessible surface area (SASA)654.341
Hydrophobic component of SASA (FOSA)359.153
Hydrophilic component of SASA (FISA)267.745
Pie component of the SASA (PISA)26.692
Weakly polar component of the SASA (WPSA)0.751
Total solvent accesible volume (volume)1287.6
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)9.45
Free energy of solvation of dipole (dip^2/V)0.0306811
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0250143
Globularity descriptor (glob)0.874748
Predicted polarizability in cubic angstroms (QPpolrz)41.778
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.933
Predicted octanol/gas partition coefficient (QPlogPoct)24.204
Predicted water/gas partition coefficient (QPlogPw)15.675
Predicted octanol/water partition coefficient (QPlogPo/w)2
Predicted aqueous solubility (QPlogS)-3.991
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.071
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-1.878
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)7.252
Predicted brain/blood partition coefficient (QPlogBB)-2.129
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)3.093
Predicted skin permeability, log Kp (QPlogKp)-5.784
PM3 calculated ionization potential (IP(ev))10.429
PM3 calculated electron affinity (EA(eV))0.553
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)-0.057
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)54.056
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)144.646
Number of nitrogen and oxygen atoms (#NandO)8
Number of violations of Lipinski’s rule of five (RuleOfFive)0
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
Q12809KCNH2HERGT20251SwissTargetPrediction
P20309CHRM3Muscarinic acetylcholine receptor M3T67684SwissTargetPrediction
Q05586GRIN1Glutamate NMDA receptor; GRIN1/GRIN2BT62276SEA
Q99705MCHR1Melanin-concentrating hormone receptor 1T09572SwissTargetPrediction
O60885BRD4Bromodomain-containing protein 4T00407SwissTargetPrediction
P23975SLC6A2Norepinephrine transporterT21945SwissTargetPrediction
P35372OPRM1Mu opioid receptorT47768SwissTargetPrediction
Q9Y233PDE10APhosphodiesterase 10A (by homology)T84133SwissTargetPrediction
P08172CHRM2Muscarinic acetylcholine receptor M2T46185SwissTargetPrediction
P07900HSP90AA1Heat shock protein HSP 90-alphaT18477SwissTargetPrediction
Q15858SCN9ASodium channel protein type IX alpha subunitT12119SwissTargetPrediction
P05023ATP1A1Sodium/potassium-transporting ATPase alpha-1 chainT40800SEA
Q92793CREBBPCREB-binding protein/p53T03634SwissTargetPrediction
O76074PDE5APhosphodiesterase 5AT07663SwissTargetPrediction
P78527PRKDCDNA-dependent protein kinaseT81735SwissTargetPrediction
Q14524SCN5ASodium channel protein type V alpha subunitT39716SwissTargetPrediction
P22460KCNA5Voltage-gated potassium channel subunit Kv1.5T17569SwissTargetPrediction
Q13224GRIN2BGlutamate [NMDA] receptor subunit epsilon 2T76414SEA
O15399GRIN2DGlutamate [NMDA] receptor subunit epsilon 4T56588SEA
Q9HCR9PDE11APhosphodiesterase 11AT99802SwissTargetPrediction
O15439ABCC4Multidrug resistance protein 4T39919SEA
Q14957GRIN2CGlutamate receptor ionotropic NMDA 2CT72595SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T20251DI0175Heart failure[ICD-11: BD10-BD1Z]Q12809KCNH2
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
T62276DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q05586GRIN1
T62276DI0182HIV-infected patients with tuberculosis[ICD-11: 1B10-1B14]Q05586GRIN1
T09572DI0308Obesity[ICD-11: 5B80-5B81]Q99705MCHR1
T21945DI0013Acute pain[ICD-11: MG31]P23975SLC6A2
T21945DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P23975SLC6A2
T21945DI0087Chronic pain[ICD-11: MG30]P23975SLC6A2
T21945DI0101Corneal disease[ICD-11: 9A76-9A78]P23975SLC6A2
T21945DI0117Depression[ICD-11: 6A70-6A7Z]P23975SLC6A2
T21945DI0166Glaucoma[ICD-11: 9C61]P23975SLC6A2
T21945DI0264Migraine[ICD-11: 8A80]P23975SLC6A2
T21945DI0301Nicotine use disorder[ICD-11: 6C4A]P23975SLC6A2
T21945DI0308Obesity[ICD-11: 5B80-5B81]P23975SLC6A2
T21945DI0324Pain[ICD-11: MG30-MG3Z]P23975SLC6A2
T21945DI0395Stomach cancer[ICD-11: 2B72]P23975SLC6A2
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
T84133DI0079Choreiform disorder[ICD-11: 8A01]Q9Y233PDE10A
T84133DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q9Y233PDE10A
T84133DI0218Irritable bowel syndrome[ICD-11: DD91]Q9Y233PDE10A
T84133DI0370Schizophrenia[ICD-11: 6A20]Q9Y233PDE10A
T84133DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9Y233PDE10A
T46185DI0037Asthma[ICD-11: CA23]P08172CHRM2
T46185DI0166Glaucoma[ICD-11: 9C61]P08172CHRM2
T46185DI0278Muscle disorder[ICD-11: FB32-FB3Z]P08172CHRM2
T46185DI0333Peptic ulcer[ICD-11: DA61]P08172CHRM2
T46185DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08172CHRM2
T46185DI0371Sebaceous gland disorder[ICD-11: ED91]P08172CHRM2
T18477DI0015Acute upper respiratory infection[ICD-11: CA07]P07900HSP90AA1
T18477DI0037Asthma[ICD-11: CA23]P07900HSP90AA1
T12119DI0051Bipolar disorder[ICD-11: 6A60]Q15858SCN9A
T12119DI0087Chronic pain[ICD-11: MG30]Q15858SCN9A
T12119DI0140Extremities vasodilatation[ICD-11: EG00]Q15858SCN9A
T12119DI0163General pain disorder[ICD-11: 8E43]Q15858SCN9A
T12119DI0320Osteoarthritis[ICD-11: FA00-FA05]Q15858SCN9A
T12119DI0324Pain[ICD-11: MG30-MG3Z]Q15858SCN9A
T12119DI0358Radiculopathy[ICD-11: 8B93]Q15858SCN9A
T12119DI0415Trigeminal nerve disorder[ICD-11: 8B82]Q15858SCN9A
T40800DI0068Cardiac arrhythmia[ICD-11: BC9Z]P05023ATP1A1
T40800DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P05023ATP1A1
T40800DI0101Corneal disease[ICD-11: 9A76-9A78]P05023ATP1A1
T40800DI0175Heart failure[ICD-11: BD10-BD1Z]P05023ATP1A1
T40800DI0186Hyperhidrosis[ICD-11: EE00]P05023ATP1A1
T40800DI0243Malaria[ICD-11: 1F40-1F45]P05023ATP1A1
T40800DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P05023ATP1A1
T03634DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q92793CREBBP
T03634DI0346Prostate cancer[ICD-11: 2C82]Q92793CREBBP
T03634DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q92793CREBBP
T03634DI0399Systemic sclerosis[ICD-11: 4A42]Q92793CREBBP
T07663DI0190Hypertension[ICD-11: BA00-BA04]O76074PDE5A
T07663DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]O76074PDE5A
T07663DI0378Sexual dysfunction[ICD-11: HA00-HA01]O76074PDE5A
T07663DI0411Tonus and reflex abnormality[ICD-11: MB47]O76074PDE5A
T81735DI0360Rectum cancer[ICD-11: 2B92]P78527PRKDC
T81735DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P78527PRKDC
T39716DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q14524SCN5A
T39716DI0068Cardiac arrhythmia[ICD-11: BC9Z]Q14524SCN5A
T39716DI0101Corneal disease[ICD-11: 9A76-9A78]Q14524SCN5A
T39716DI0105Cough[ICD-11: MD12]Q14524SCN5A
T39716DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]Q14524SCN5A
T39716DI0264Migraine[ICD-11: 8A80]Q14524SCN5A
T39716DI0324Pain[ICD-11: MG30-MG3Z]Q14524SCN5A
T39716DI0434Ventricular tachyarrhythmia[ICD-11: BC71]Q14524SCN5A
T17569DI0030Angina pectoris[ICD-11: BA40]P22460KCNA5
T76414DI0024Alpha-1-antitrypsin deficiency[ICD-11: 5C5A]Q13224GRIN2B
T56588DI0296Neurodegenerative disorder[ICD-11: 8A20-8A23]O15399GRIN2D
T72595DI0296Neurodegenerative disorder[ICD-11: 8A20-8A23]Q14957GRIN2C

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