Hippacine



Compound IDCDAMM00734
Common nameHippacine
IUPAC name4,5-dihydroxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one
Molecular formulaC15H9NO3

Experimental data

Retention time7.06
Adduct[M+H]+
Actual mz252.067
Theoretical mz252.065
Error8.43
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.9399

Identifiers and class information

Inchi keyKLZMKXANTDISDA-UHFFFAOYSA-N
SmilesO=C1C2=CC(O)=C(O)C=C2C3=CC=CC=4C=CN1C43
SuperclassOrganoheterocyclic compounds
ClassQuinolines and 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)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)0
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)0
Computed dipole moment(dipole)0
Total solvent accessible surface area (SASA)0
Hydrophobic component of SASA (FOSA)0
Hydrophilic component of SASA (FISA)0
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)0
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)0
Free energy of solvation of dipole (dip^2/V)0
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0
Predicted polarizability in cubic angstroms (QPpolrz)0
Predicted hexadecane/gas partition coefficient (QPlogPC16)0
Predicted octanol/gas partition coefficient (QPlogPoct)0
Predicted water/gas partition coefficient (QPlogPw)0
Predicted octanol/water partition coefficient (QPlogPo/w)0
Predicted aqueous solubility (QPlogS)0
Conformation-independent predicted aqueous solubility (CIQPlogS)0
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)0
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0
Predicted brain/blood partition coefficient (QPlogBB)0
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0
Predicted skin permeability, log Kp (QPlogKp)0
PM3 calculated ionization potential (IP(ev))0
PM3 calculated electron affinity (EA(eV))0
Number of likely metabolic reactions (#metab)0
Prediction of binding to human serum albumin (QPlogKhsa)0
Predicted qualitative human oral absorption (HumanOralAbsorption)0
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0
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)0
Number of nitrogen and oxygen atoms (#NandO)0
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
P06241FYNTyrosine-protein kinase FYNT17980SwissTargetPrediction
O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction
Q16790CA9Carbonic anhydrase IXT64567SwissTargetPrediction
P09874PARP1Poly [ADP-ribose] polymerase-1T06273SwissTargetPrediction
P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction
P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
P43166CA7Carbonic anhydrase VIIT37541SwissTargetPrediction
P23280CA6Carbonic anhydrase VIT06569SwissTargetPrediction
Q9ULX7CA14Carbonic anhydrase XIVT31992SwissTargetPrediction
P22748CA4Carbonic anhydrase IVT53378SwissTargetPrediction
P00491PNPPurine nucleoside phosphorylaseT78198SwissTargetPrediction
P14920DAOD-amino-acid oxidaseT33124SwissTargetPrediction and SEA
P08253MMP2Matrix metalloproteinase 2T68251SwissTargetPrediction
P14780MMP9Matrix metalloproteinase 9T54156SwissTargetPrediction
P14174MIFMacrophage migration inhibitory factorT39977SwissTargetPrediction
P03956MMP1Matrix metalloproteinase 1T52450SwissTargetPrediction
P21964COMTCatechol O-methyltransferase (by homology)T76904SwissTargetPrediction
O14757CHEK1Serine/threonine-protein kinase Chk1T62449SwissTargetPrediction
P30291WEE1Serine/threonine-protein kinase WEE1T69991SwissTargetPrediction
P24941CDK2Cyclin-dependent kinase 2T70176SwissTargetPrediction
P11802CDK4Cyclin-dependent kinase 4T85799SwissTargetPrediction
O14965AURKASerine/threonine-protein kinase Aurora-AT87675SwissTargetPrediction
Q5S007LRRK2Leucine-rich repeat serine/threonine-protein kinase 2T08123SwissTargetPrediction
Q15078CDK5R1Cyclin-dependent kinase 5/CDK5 activator 1T09513SwissTargetPrediction
P12931SRCTyrosine-protein kinase SRCT85943SwissTargetPrediction
P24385CCND1Cyclin-dependent kinase 4/cyclin D1T12355SwissTargetPrediction
P11362FGFR1Fibroblast growth factor receptor 1T47101SwissTargetPrediction
P06493CDK1Cyclin-dependent kinase 1/cyclin B1T49898SwissTargetPrediction
P49840GSK3AGlycogen synthase kinase-3 alphaT76910SwissTargetPrediction
P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SwissTargetPrediction
P08151GLI1Zinc finger protein GLI1T40890SwissTargetPrediction
Q96GD4AURKBSerine/threonine-protein kinase Aurora-BT46781SwissTargetPrediction
Q9NPH5NOX4NADPH oxidase 4T29741SEA
O43293DAPK3Death-associated protein kinase 3T81623SwissTargetPrediction
P55786NPEPPSPuromycin-sensitive aminopeptidaseT15610SEA
P10070GLI2Zinc finger protein GLI2T29672SwissTargetPrediction
P09172DBHDopamine beta hydroxylaseT74937SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T17980DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P06241FYN
T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
T06273DI0006Acquired cutaneous blood vessel malformation[ICD-11: EF20]P09874PARP1
T06273DI0143Fallopian tube cancer[ICD-11: 2C74]P09874PARP1
T06273DI0321Ovarian cancer[ICD-11: 2C73]P09874PARP1
T06273DI0334Peritoneal cancer[ICD-11: 2C51]P09874PARP1
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
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
T78198DI0120Diabetes mellitus[ICD-11: 5A10]P00491PNP
T78198DI0167Gout[ICD-11: FA25]P00491PNP
T78198DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00491PNP
T78198DI0283Mycosis fungoides[ICD-11: 2B01]P00491PNP
T78198DI0351Psoriasis[ICD-11: EA90]P00491PNP
T33124DI0038Ataxic disorder[ICD-11: 8A03]P14920DAO
T33124DI0370Schizophrenia[ICD-11: 6A20]P14920DAO
T68251DI0238Lung cancer[ICD-11: 2C25]P08253MMP2
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
T39977DI0403Thrombocytopenia[ICD-11: 3B64]P14174MIF
T52450DI0238Lung cancer[ICD-11: 2C25]P03956MMP1
T76904DI0331Parkinsonism[ICD-11: 8A00]P21964COMT
T62449DI0027Anal cancer[ICD-11: 2C00]O14757CHEK1
T62449DI0172Head and neck cancer[ICD-11: 2D42]O14757CHEK1
T62449DI0183Hodgkin lymphoma[ICD-11: 2B30]O14757CHEK1
T62449DI0238Lung cancer[ICD-11: 2C25]O14757CHEK1
T62449DI0241Lymphoma[ICD-11: 2A80-2A86]O14757CHEK1
T62449DI0321Ovarian cancer[ICD-11: 2C73]O14757CHEK1
T62449DI0326Pancreatic cancer[ICD-11: 2C10]O14757CHEK1
T62449DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O14757CHEK1
T69991DI0321Ovarian cancer[ICD-11: 2C73]P30291WEE1
T69991DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P30291WEE1
T69991DI0429Uterine ligament/parametrium/uterine adnexa neoplasm[ICD-11: 2C72]P30291WEE1
T70176DI0060Brain cancer[ICD-11: 2A00]P24941CDK2
T70176DI0062Breast cancer[ICD-11: 2C60-2C6Y]P24941CDK2
T70176DI0238Lung cancer[ICD-11: 2C25]P24941CDK2
T70176DI0241Lymphoma[ICD-11: 2A80-2A86]P24941CDK2
T70176DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P24941CDK2
T70176DI0303Non-small-cell lung cancer[ICD-11: 2C25]P24941CDK2
T70176DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P24941CDK2
T70176DI0406Thymoma[ICD-11: 2C27]P24941CDK2
T85799DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11802CDK4
T85799DI0238Lung cancer[ICD-11: 2C25]P11802CDK4
T85799DI0351Psoriasis[ICD-11: EA90]P11802CDK4
T87675DI0009Acute diabete complication[ICD-11: 5A2Y]O14965AURKA
T87675DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O14965AURKA
T08123DI0331Parkinsonism[ICD-11: 8A00]Q5S007LRRK2
T85943DI0062Breast cancer[ICD-11: 2C60-2C6Y]P12931SRC
T85943DI0220Ischemia[ICD-11: 8B10-8B11]P12931SRC
T85943DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P12931SRC
T85943DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P12931SRC
T12355DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P24385CCND1
T47101DI0095Colorectal cancer[ICD-11: 2B91]P11362FGFR1
T47101DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P11362FGFR1
T47101DI0235Liver cancer[ICD-11: 2C12]P11362FGFR1
T47101DI0403Thrombocytopenia[ICD-11: 3B64]P11362FGFR1
T49898DI0062Breast cancer[ICD-11: 2C60-2C6Y]P06493CDK1
T49898DI0238Lung cancer[ICD-11: 2C25]P06493CDK1
T49898DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P06493CDK1
T49898DI0250Mature B-cell lymphoma[ICD-11: 2A85]P06493CDK1
T49898DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06493CDK1
T76910DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P49840GSK3A
T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1
T46781DI0009Acute diabete complication[ICD-11: 5A2Y]Q96GD4AURKB
T46781DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q96GD4AURKB
T29741DI0146Fibrosis[ICD-11: GA14-GC01]Q9NPH5NOX4
T15610DI0012Acute myeloid leukaemia[ICD-11: 2A60]P55786NPEPPS
T15610DI0284Myelodysplastic syndrome[ICD-11: 2A37]P55786NPEPPS
T74937DI0175Heart failure[ICD-11: BD10-BD1Z]P09172DBH
T74937DI0341Post-traumatic stress disorder[ICD-11: 6B40]P09172DBH

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