Neoverataline A



Compound IDCDAMM02824
Common nameNeoverataline A
IUPAC name3-(12,14,15,16-tetrahydroxy-8,12,23-trimethyl-21-oxo-22-oxa-6-azahexacyclo[18.2.1.01,17.03,16.04,13.06,11]tricosan-23-yl)propanoic acid
Molecular formulaC27H41NO8

Experimental data

Retention time13.56
Adduct[M+H]+
Actual mz508.292
Theoretical mz508.29
Error2.6
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.1336

Identifiers and class information

Inchi keyRXFHTFYCXVTJMP-ADVURQHQNA-N
SmilesO=C(O)CCC1(C)C2C(=O)OC31CC4C5CN6CC(C)CCC6C(O)(C)C5C(O)C(O)C4(O)C3CC2
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

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)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)7
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)507.623
Computed dipole moment(dipole)5.501
Total solvent accessible surface area (SASA)729.711
Hydrophobic component of SASA (FOSA)479.653
Hydrophilic component of SASA (FISA)250.059
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1463.47
Number of hydrogen bond donors (donorHB)5
Number of hydrogen bond acceptors (accptHB)11.9
Free energy of solvation of dipole (dip^2/V)0.0206798
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0364654
Globularity descriptor (glob)0.854285
Predicted polarizability in cubic angstroms (QPpolrz)47.919
Predicted hexadecane/gas partition coefficient (QPlogPC16)14.573
Predicted octanol/gas partition coefficient (QPlogPoct)30.285
Predicted water/gas partition coefficient (QPlogPw)20.677
Predicted octanol/water partition coefficient (QPlogPo/w)-0.45
Predicted aqueous solubility (QPlogS)-3.757
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.624
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.808
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2.661
Predicted brain/blood partition coefficient (QPlogBB)-1.744
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1.147
Predicted skin permeability, log Kp (QPlogKp)-7.519
PM3 calculated ionization potential (IP(ev))9.299
PM3 calculated electron affinity (EA(eV))-0.806
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)-0.117
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)18.958
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)161.295
Number of nitrogen and oxygen atoms (#NandO)9
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
P11229CHRM1Muscarinic acetylcholine receptor M1T28893SwissTargetPrediction
P22303ACHEAcetylcholinesteraseT30082SwissTargetPrediction
Q12809KCNH2HERGT20251SwissTargetPrediction
Q16739UGCGCeramide glucosyltransferaseT14908SwissTargetPrediction
O43451MGAMMaltase-glucoamylaseT92777SwissTargetPrediction
P10253GAALysosomal alpha-glucosidase (by homology)T31514SwissTargetPrediction
P98170XIAPInhibitor of apoptosis protein 3T16769SwissTargetPrediction
P78352DLG4Disks large homolog 4T04507SwissTargetPrediction
Q96FL8SLC47A1Multidrug and toxin extrusion protein 1T39676SwissTargetPrediction
P08588ADRB1Beta-1 adrenergic receptorT44068SwissTargetPrediction
P08908HTR1ASerotonin 1a (5-HT1a) receptorT78709SwissTargetPrediction
P35367HRH1Histamine H1 receptorT77913SwissTargetPrediction
P08254MMP3Matrix metalloproteinase 3T86702SwissTargetPrediction
P14780MMP9Matrix metalloproteinase 9T54156SwissTargetPrediction
P21731TBXA2RThromboxane A2 receptorT76198SwissTargetPrediction
P07550ADRB2Adrenergic receptor betaT52522SwissTargetPrediction
P18825ADRA2CAdrenergic receptor alpha-2T01777SwissTargetPrediction
P35372OPRM1Mu opioid receptorT47768SwissTargetPrediction
P41145OPRK1Kappa Opioid receptorT60693SwissTargetPrediction
P11309PIM1Serine/threonine-protein kinase PIM1T50594SwissTargetPrediction
Q9P1W9PIM2Serine/threonine-protein kinase PIM2T07279SwissTargetPrediction
Q86V86PIM3Serine/threonine-protein kinase PIM3T16596SwissTargetPrediction
P08172CHRM2Muscarinic acetylcholine receptor M2T46185SwissTargetPrediction
P49356FNTBFarnesyl protein transferaseT13127SwissTargetPrediction
Q9UHL4DPP7Dipeptidyl peptidase IIT50773SwissTargetPrediction
P49841GSK3BGlycogen synthase kinase-3 betaT70977SwissTargetPrediction
P32246CCR1C-C chemokine receptor type 1T16016SwissTargetPrediction
P29375KDM5ALysine-specific demethylase 5AT28052SwissTargetPrediction
Q96EB6SIRT1NAD-dependent deacetylase sirtuin 1T14731SwissTargetPrediction
P04062GBABeta-glucocerebrosidaseT84173SwissTargetPrediction
P05556ITGB1Integrin alpha2/beta1T01851SwissTargetPrediction
P34995PTGER1Prostanoid EP1 receptorT15497SwissTargetPrediction
P25101EDNRAEndothelin receptor ET-AT23499SwissTargetPrediction
P42574CASP3Caspase-3T57943SwissTargetPrediction
Q12908SLC10A2Ileal bile acid transporterT24982SwissTargetPrediction
P46098HTR3ASerotonin 3a (5-HT3a) receptorT64591SwissTargetPrediction
Q13258PTGDRProstanoid DP receptorT68782SwissTargetPrediction
P43088PTGFRProstanoid FP receptorT75797SwissTargetPrediction
P19793RXRARetinoid X receptor alpha (by homology)T13726SwissTargetPrediction
P43119PTGIRProstanoid IP receptorT99954SwissTargetPrediction
Q9NUW8TDP1Tyrosyl-DNA phosphodiesterase 1T33492SwissTargetPrediction
P53350PLK1Serine/threonine-protein kinase PLK1T40694SwissTargetPrediction
P41180CASRCalcium sensing receptorT92076SwissTargetPrediction
P24530EDNRBEndothelin receptor ET-BT92828SwissTargetPrediction
O14733MAP2K7Dual specificity mitogen-activated protein kinase kinase 7T53159SwissTargetPrediction
P49682CXCR3C-X-C chemokine receptor type 3T25315SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T28893DI0001Abdominal pelvic pain[ICD-11: MD81]P11229CHRM1
T28893DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11229CHRM1
T28893DI0101Corneal disease[ICD-11: 9A76-9A78]P11229CHRM1
T28893DI0129Dystonic disorder[ICD-11: 8A02]P11229CHRM1
T28893DI0154Functional bladder disorder[ICD-11: GC50]P11229CHRM1
T28893DI0157Gastric ulcer[ICD-11: DA60]P11229CHRM1
T28893DI0166Glaucoma[ICD-11: 9C61]P11229CHRM1
T28893DI0186Hyperhidrosis[ICD-11: EE00]P11229CHRM1
T28893DI0218Irritable bowel syndrome[ICD-11: DD91]P11229CHRM1
T28893DI0331Parkinsonism[ICD-11: 8A00]P11229CHRM1
T28893DI0333Peptic ulcer[ICD-11: DA61]P11229CHRM1
T28893DI0371Sebaceous gland disorder[ICD-11: ED91]P11229CHRM1
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
T14908DI0242Lysosomal disease[ICD-11: 5C56]Q16739UGCG
T14908DI0257Metabolic disorder[ICD-11: 5C50-5D2Z]Q16739UGCG
T92777DI0009Acute diabete complication[ICD-11: 5A2Y]O43451MGAM
T92777DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]O43451MGAM
T31514DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]P10253GAA
T16769DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]P98170XIAP
T04507DI0073Cerebral ischaemia[ICD-11: 8B1Z]P78352DLG4
T04507DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P78352DLG4
T39676DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q96FL8SLC47A1
T44068DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P08588ADRB1
T44068DI0037Asthma[ICD-11: CA23]P08588ADRB1
T44068DI0068Cardiac arrhythmia[ICD-11: BC9Z]P08588ADRB1
T44068DI0071Central and peripheral nervous disease[ICD-11: 8A04-8E7Z]P08588ADRB1
T44068DI0088Circulatory system disease[ICD-11: BE2Z]P08588ADRB1
T44068DI0097Conduction disorder[ICD-11: BC63]P08588ADRB1
T44068DI0102Coronary atherosclerosis[ICD-11: BA52]P08588ADRB1
T44068DI0137Essential hypertension[ICD-11: BA00]P08588ADRB1
T44068DI0166Glaucoma[ICD-11: 9C61]P08588ADRB1
T44068DI0175Heart failure[ICD-11: BD10-BD1Z]P08588ADRB1
T44068DI0190Hypertension[ICD-11: BA00-BA04]P08588ADRB1
T44068DI0264Migraine[ICD-11: 8A80]P08588ADRB1
T44068DI0375Sepsis[ICD-11: 1G40-1G41]P08588ADRB1
T44068DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P08588ADRB1
T44068DI0434Ventricular tachyarrhythmia[ICD-11: BC71]P08588ADRB1
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
T77913DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P35367HRH1
T77913DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P35367HRH1
T77913DI0063Breathing abnormality[ICD-11: MD11]P35367HRH1
T77913DI0099Conjunctiva disorder[ICD-11: 9A60]P35367HRH1
T77913DI0105Cough[ICD-11: MD12]P35367HRH1
T77913DI0117Depression[ICD-11: 6A70-6A7Z]P35367HRH1
T77913DI0136Episodic vestibular syndrome[ICD-11: AB31]P35367HRH1
T77913DI0173Headache[ICD-11: 8A80-8A84]P35367HRH1
T77913DI0214Insomnia[ICD-11: 7A00-7A0Z]P35367HRH1
T77913DI0272Morning sickness disorder[ICD-11: SC00]P35367HRH1
T77913DI0292Nasopharyngitis[ICD-11: CA00]P35367HRH1
T77913DI0293Nausea/vomiting[ICD-11: MD90]P35367HRH1
T77913DI0331Parkinsonism[ICD-11: 8A00]P35367HRH1
T77913DI0349Pruritus[ICD-11: EC90]P35367HRH1
T77913DI0366Rheumatoid arthritis[ICD-11: FA20]P35367HRH1
T77913DI0388Sleep-wake disorder[ICD-11: 7A00-7B2Z]P35367HRH1
T77913DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]P35367HRH1
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
T76198DI0102Coronary atherosclerosis[ICD-11: BA52]P21731TBXA2R
T76198DI0121Diabetic foot ulcer[ICD-11: BD54]P21731TBXA2R
T76198DI0287Myocardial infarction[ICD-11: BA41-BA43]P21731TBXA2R
T76198DI0378Sexual dysfunction[ICD-11: HA00-HA01]P21731TBXA2R
T52522DI0037Asthma[ICD-11: CA23]P07550ADRB2
T52522DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P07550ADRB2
T52522DI0097Conduction disorder[ICD-11: BC63]P07550ADRB2
T52522DI0344Preterm labour/delivery[ICD-11: JB00]P07550ADRB2
T52522DI0387Sleep-related breathing disorder[ICD-11: 7A4Z]P07550ADRB2
T01777DI0166Glaucoma[ICD-11: 9C61]P18825ADRA2C
T01777DI0190Hypertension[ICD-11: BA00-BA04]P18825ADRA2C
T01777DI0196Hypotension[ICD-11: BA20-BA21]P18825ADRA2C
T01777DI0308Obesity[ICD-11: 5B80-5B81]P18825ADRA2C
T01777DI0310Ocular disease[ICD-11: N.A.]P18825ADRA2C
T01777DI0396Substance abuse[ICD-11: 6C40]P18825ADRA2C
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
T50594DI0012Acute myeloid leukaemia[ICD-11: 2A60]P11309PIM1
T50594DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11309PIM1
T07279DI0274Multiple myeloma[ICD-11: 2A83]Q9P1W9PIM2
T07279DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9P1W9PIM2
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
T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
T70977DI0288Myotonic disorder[ICD-11: 8C71]P49841GSK3B
T16016DI0120Diabetes mellitus[ICD-11: 5A10]P32246CCR1
T16016DI0366Rheumatoid arthritis[ICD-11: FA20]P32246CCR1
T14731DI0366Rheumatoid arthritis[ICD-11: FA20]Q96EB6SIRT1
T14731DI0399Systemic sclerosis[ICD-11: 4A42]Q96EB6SIRT1
T14731DI0431Vasculitis[ICD-11: 4A44]Q96EB6SIRT1
T84173DI0257Metabolic disorder[ICD-11: 5C50-5D2Z]P04062GBA
T01851DI0060Brain cancer[ICD-11: 2A00]P05556ITGB1
T01851DI0238Lung cancer[ICD-11: 2C25]P05556ITGB1
T01851DI0365Retinopathy[ICD-11: 9B71]P05556ITGB1
T15497DI0405Thrombosis[ICD-11: DB61-GB90]P34995PTGER1
T23499DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P25101EDNRA
T23499DI0356Pulmonary hypertension[ICD-11: BB01]P25101EDNRA
T23499DI0425Urinary system clinical symptom[ICD-11: MF8Y]P25101EDNRA
T57943DI0060Brain cancer[ICD-11: 2A00]P42574CASP3
T24982DI0349Pruritus[ICD-11: EC90]Q12908SLC10A2
T64591DI0087Chronic pain[ICD-11: MG30]P46098HTR3A
T64591DI0101Corneal disease[ICD-11: 9A76-9A78]P46098HTR3A
T64591DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P46098HTR3A
T64591DI0218Irritable bowel syndrome[ICD-11: DD91]P46098HTR3A
T64591DI0293Nausea/vomiting[ICD-11: MD90]P46098HTR3A
T68782DI0102Coronary atherosclerosis[ICD-11: BA52]Q13258PTGDR
T75797DI0003Abortion[ICD-11: JA00]P43088PTGFR
T75797DI0102Coronary atherosclerosis[ICD-11: BA52]P43088PTGFR
T75797DI0166Glaucoma[ICD-11: 9C61]P43088PTGFR
T13726DI0225Kaposi sarcoma[ICD-11: 2B57]P19793RXRA
T13726DI0283Mycosis fungoides[ICD-11: 2B01]P19793RXRA
T99954DI0003Abortion[ICD-11: JA00]P43119PTGIR
T99954DI0102Coronary atherosclerosis[ICD-11: BA52]P43119PTGIR
T99954DI0356Pulmonary hypertension[ICD-11: BB01]P43119PTGIR
T40694DI0012Acute myeloid leukaemia[ICD-11: 2A60]P53350PLK1
T40694DI0284Myelodysplastic syndrome[ICD-11: 2A37]P53350PLK1
T40694DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P53350PLK1
T92076DI0189Hyper-parathyroidism[ICD-11: 5A51]P41180CASR
T92828DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P24530EDNRB
T92828DI0356Pulmonary hypertension[ICD-11: BB01]P24530EDNRB
T25315DI0178Hepatic fibrosis/cirrhosis[ICD-11: DB93]P49682CXCR3
T25315DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P49682CXCR3
T25315DI0351Psoriasis[ICD-11: EA90]P49682CXCR3
T25315DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P49682CXCR3

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