Funtumine



Compound IDCDAMM00589
Common nameFuntumine
IUPAC name1-(3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
Molecular formulaC21H35NO

Experimental data

Retention time13.49
Adduct[M+Na]+
Actual mz340.257
Theoretical mz340.261
Error12.1
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.8135

Identifiers and class information

Inchi keyPOWBIOMTXFDIOP-YLRPISJENA-N
SmilesO=C(C)C1CCC2C3CCC4CC(N)CCC4(C)C3CCC12C
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)2
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)317.514
Computed dipole moment(dipole)4.502
Total solvent accessible surface area (SASA)574.658
Hydrophobic component of SASA (FOSA)481.966
Hydrophilic component of SASA (FISA)92.692
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1077.79
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)3
Free energy of solvation of dipole (dip^2/V)0.0188079
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0073829
Globularity descriptor (glob)0.884664
Predicted polarizability in cubic angstroms (QPpolrz)35.695
Predicted hexadecane/gas partition coefficient (QPlogPC16)9.453
Predicted octanol/gas partition coefficient (QPlogPoct)16.137
Predicted water/gas partition coefficient (QPlogPw)7.176
Predicted octanol/water partition coefficient (QPlogPo/w)3.425
Predicted aqueous solubility (QPlogS)-3.926
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.209
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.124
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)326.44
Predicted brain/blood partition coefficient (QPlogBB)0.052
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)163.196
Predicted skin permeability, log Kp (QPlogKp)-5.098
PM3 calculated ionization potential (IP(ev))9.45
PM3 calculated electron affinity (EA(eV))-0.767
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)0.81
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)91.991
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)51.35
Number of nitrogen and oxygen atoms (#NandO)2
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
Q12809KCNH2HERGT20251SwissTargetPrediction
P00797RENReninT61622SwissTargetPrediction
P00734F2ThrombinT94033SwissTargetPrediction
P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction
P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
P31213SRD5A2Steroid 5-alpha-reductase 2T71390SwissTargetPrediction and SEA
Q05586GRIN1Glutamate NMDA receptor; GRIN1/GRIN2BT62276SwissTargetPrediction and SEA
Q12879GRIN2AGlutamate NMDA receptor; GRIN1/GRIN2AT22285SwissTargetPrediction
Q96FL8SLC47A1Multidrug and toxin extrusion protein 1T39676SwissTargetPrediction
Q9Y2I1NISCHNischarinT65689SwissTargetPrediction
P22748CA4Carbonic anhydrase IVT53378SwissTargetPrediction
P28223HTR2ASerotonin 2a (5-HT2a) receptorT32060SwissTargetPrediction
P31645SLC6A4Serotonin transporter (by homology)T27812SwissTargetPrediction
P34969HTR7Serotonin 7 (5-HT7) receptorT79062SwissTargetPrediction
P50406HTR6Serotonin 6 (5-HT6) receptorT16691SwissTargetPrediction
P14867GABRA1GABA-A receptor; alpha-1/beta-2/gamma-2T51487SEA
P10275ARAndrogen ReceptorT11211SwissTargetPrediction
P08185SERPINA6Corticosteroid binding globulinT88452SEA
Q14994NR1I3Nuclear receptor subfamily 1 group I member 3 (by homology)T69506SwissTargetPrediction
P18405SRD5A1Steroid 5-alpha-reductase 1T70309SwissTargetPrediction and SEA
P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction
Q6QHF9PAOXPolyamine oxidaseT88699SwissTargetPrediction
Q8TDU6GPBAR1G-protein coupled bile acid receptor 1T86273SEA
Q7Z2W7TRPM8Transient receptor potential cation channel subfamily M member 8T41955SwissTargetPrediction
P16662UGT2B7UDP-glucuronosyltransferase 2B7T62815SEA
P03372ESR1Estrogen receptor alphaT02506SwissTargetPrediction
P23975SLC6A2Norepinephrine transporterT21945SwissTargetPrediction
P35372OPRM1Mu opioid receptorT47768SwissTargetPrediction
P52732KIF11Kinesin-like protein 1T28484SwissTargetPrediction
P56817BACE1Beta-secretase 1T79031SwissTargetPrediction
P32245MC4RMelanocortin receptor 4T72458SwissTargetPrediction
Q01726MC1RMelanocortin receptor 1T35842SwissTargetPrediction
P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA
P31749AKT1Serine/threonine-protein kinase AKTT67619SwissTargetPrediction
P05230FGF1Acidic fibroblast growth factorT18639SEA
P30874SSTR2Somatostatin receptor 2T53024SwissTargetPrediction
P31391SSTR4Somatostatin receptor 4T62974SwissTargetPrediction
P26439HSD3B23-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type IIT40628SEA
P22460KCNA5Voltage-gated potassium channel subunit Kv1.5T17569SwissTargetPrediction
P22001KCNA3Voltage-gated potassium channel subunit Kv1.3T76914SwissTargetPrediction
Q15746MYLKMyosin light chain kinase, smooth muscleT97141SwissTargetPrediction
Q96KB5PBKPDZ-binding kinaseT98642SwissTargetPrediction
Q15661TPSAB1Tryptase beta-1T14558SwissTargetPrediction
Q9NR97TLR8Toll-like receptor 8T48703SwissTargetPrediction
Q13224GRIN2BGlutamate [NMDA] receptor subunit epsilon 2T76414SEA
P33032MC5RMelanocortin receptor 5T95302SwissTargetPrediction
O15399GRIN2DGlutamate [NMDA] receptor subunit epsilon 4T56588SEA
Q14973SLC10A1Bile acid transporterT99189SEA
P18507GABRG2GABA-A receptor; alpha-6/beta-3/gamma-2T08910SEA
P38571LIPALysosomal acid lipase/cholesteryl ester hydrolaseT24373SEA
P47870GABRB2GABA(A) receptor beta-2T80387SEA
O75751EMTHOrganic cation transporter 3T55948SEA
O15439ABCC4Multidrug resistance protein 4T39919SEA
Q14957GRIN2CGlutamate receptor ionotropic NMDA 2CT72595SEA
O14764GABRDGABA(A) receptor deltaT27376SEA
P01730CD4T-cell surface glycoprotein CD4T10191SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T20251DI0175Heart failure[ICD-11: BD10-BD1Z]Q12809KCNH2
T61622DI0190Hypertension[ICD-11: BA00-BA04]P00797REN
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
T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
T71390DI0348Prostate hyperplasia[ICD-11: GA90]P31213SRD5A2
T62276DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q05586GRIN1
T62276DI0182HIV-infected patients with tuberculosis[ICD-11: 1B10-1B14]Q05586GRIN1
T22285DI0306Nutritional deficiency[ICD-11: 5B50-5B71]Q12879GRIN2A
T39676DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q96FL8SLC47A1
T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
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
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
T16691DI0025Alzheimer disease[ICD-11: 8A20]P50406HTR6
T16691DI0370Schizophrenia[ICD-11: 6A20]P50406HTR6
T51487DI0014Acute respiratory distress syndrome[ICD-11: CB00]P14867GABRA1
T51487DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P14867GABRA1
T51487DI0082Chronic insomnia[ICD-11: 7A00]P14867GABRA1
T51487DI0087Chronic pain[ICD-11: MG30]P14867GABRA1
T51487DI0101Corneal disease[ICD-11: 9A76-9A78]P14867GABRA1
T51487DI0112Cystitis[ICD-11: GC00]P14867GABRA1
T51487DI0117Depression[ICD-11: 6A70-6A7Z]P14867GABRA1
T51487DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P14867GABRA1
T51487DI0173Headache[ICD-11: 8A80-8A84]P14867GABRA1
T51487DI0214Insomnia[ICD-11: 7A00-7A0Z]P14867GABRA1
T51487DI0243Malaria[ICD-11: 1F40-1F45]P14867GABRA1
T51487DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]P14867GABRA1
T51487DI0411Tonus and reflex abnormality[ICD-11: MB47]P14867GABRA1
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
T88452DI0037Asthma[ICD-11: CA23]P08185SERPINA6
T88452DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P08185SERPINA6
T88452DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08185SERPINA6
T69506DI0126Dizziness and giddiness[ICD-11: MB48]Q14994NR1I3
T70309DI0347Prostate disease[ICD-11: GA91]P18405SRD5A1
T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
T86273DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q8TDU6GPBAR1
T41955DI0422Upper respiratory tract disorder[ICD-11: CA0Z]Q7Z2W7TRPM8
T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
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
T28484DI0012Acute myeloid leukaemia[ICD-11: 2A60]P52732KIF11
T28484DI0172Head and neck cancer[ICD-11: 2D42]P52732KIF11
T28484DI0241Lymphoma[ICD-11: 2A80-2A86]P52732KIF11
T28484DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P52732KIF11
T28484DI0274Multiple myeloma[ICD-11: 2A83]P52732KIF11
T28484DI0321Ovarian cancer[ICD-11: 2C73]P52732KIF11
T28484DI0361Renal cell carcinoma[ICD-11: 2C90]P52732KIF11
T28484DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P52732KIF11
T79031DI0025Alzheimer disease[ICD-11: 8A20]P56817BACE1
T72458DI0192Hypoactive sexual desire dysfunction[ICD-11: HA00]P32245MC4R
T72458DI0228Large intestine motility disorder[ICD-11: DB32]P32245MC4R
T72458DI0308Obesity[ICD-11: 5B80-5B81]P32245MC4R
T35842DI0192Hypoactive sexual desire dysfunction[ICD-11: HA00]Q01726MC1R
T35842DI0205Inborn porphyrin/heme metabolism error[ICD-11: 5C58]Q01726MC1R
T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD
T67619DI0062Breast cancer[ICD-11: 2C60-2C6Y]P31749AKT1
T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
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
T40628DI0003Abortion[ICD-11: JA00]P26439HSD3B2
T17569DI0030Angina pectoris[ICD-11: BA40]P22460KCNA5
T76914DI0198Idiopathic inflammatory myopathy[ICD-11: 4A41]P22001KCNA3
T76914DI0351Psoriasis[ICD-11: EA90]P22001KCNA3
T76914DI0352Psoriatic arthritis[ICD-11: FA21]P22001KCNA3
T97141DI0127Duodenal ulcer[ICD-11: DA63]Q15746MYLK
T98642DI0291Nasopharyngeal cancer[ICD-11: 2B6B]Q96KB5PBK
T14558DI0155Fungal infection[ICD-11: 1F29-1F2F]Q15661TPSAB1
T14558DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q15661TPSAB1
T48703DI0133Epidermal dysplasias[ICD-11: EK90]Q9NR97TLR8
T48703DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]Q9NR97TLR8
T48703DI0180Herpes simplex infection[ICD-11: 1F00]Q9NR97TLR8
T48703DI0239Lupus erythematosus[ICD-11: 4A40]Q9NR97TLR8
T48703DI0252Melanoma[ICD-11: 2C30]Q9NR97TLR8
T48703DI0283Mycosis fungoides[ICD-11: 2B01]Q9NR97TLR8
T48703DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9NR97TLR8
T48703DI0393Squamous cell carcinoma[ICD-11: 2B60-2D01]Q9NR97TLR8
T48703DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]Q9NR97TLR8
T76414DI0024Alpha-1-antitrypsin deficiency[ICD-11: 5C5A]Q13224GRIN2B
T95302DI0005Acne vulgaris[ICD-11: ED80]P33032MC5R
T95302DI0371Sebaceous gland disorder[ICD-11: ED91]P33032MC5R
T56588DI0296Neurodegenerative disorder[ICD-11: 8A20-8A23]O15399GRIN2D
T99189DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]Q14973SLC10A1
T08910DI0117Depression[ICD-11: 6A70-6A7Z]P18507GABRG2
T08910DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]P18507GABRG2
T08910DI0411Tonus and reflex abnormality[ICD-11: MB47]P18507GABRG2
T24373DI0132Enzyme deficiency[ICD-11: 5C51-5C57]P38571LIPA
T80387DI0117Depression[ICD-11: 6A70-6A7Z]P47870GABRB2
T80387DI0214Insomnia[ICD-11: 7A00-7A0Z]P47870GABRB2
T80387DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]P47870GABRB2
T80387DI0411Tonus and reflex abnormality[ICD-11: MB47]P47870GABRB2
T72595DI0296Neurodegenerative disorder[ICD-11: 8A20-8A23]Q14957GRIN2C
T27376DI0117Depression[ICD-11: 6A70-6A7Z]O14764GABRD
T27376DI0214Insomnia[ICD-11: 7A00-7A0Z]O14764GABRD
T27376DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]O14764GABRD
T10191DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P01730CD4

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