Compound ID	CDAMM01457
Common name	Betanidin
IUPAC name	1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-5,6-dihydroxy-2,3-dihydroindol-1-ium-2-carboxylate
Molecular formula	C₁₈H₁₆N₂O₈

Experimental data

Retention time	8.15
Adduct	[M+H]+
Actual mz	389.097
Theoretical mz	389.098
Error	2.25
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1787

Identifiers and class information

Inchi key	XHJKHSXHWJCBLX-UHFFFAOYNA-N
Smiles	O=C(O)C1=CC(=CC=[N+]2C3=CC(O)=C(O)C=C3CC2C(=O)[O-])CC(N1)C(=O)O
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0029407
KNApSAcK ID
FooDB ID	FDB000496
DrugBank ID
ChEBI ID
Pubchem Compound ID	4480714
PlantCyc ID	CPD-8653
UNPD ID	UNPD104983
Coconut ID	CNP0075667
LipidMAPS ID
NANPDB ID

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 Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
P12821	ACE	Angiotensin-converting enzyme	T98311	SwissTargetPrediction
P00915	CA1	Carbonic anhydrase I	T13201	SwissTargetPrediction
P00918	CA2	Carbonic anhydrase II	T20401	SwissTargetPrediction
P22748	CA4	Carbonic anhydrase IV	T53378	SwissTargetPrediction
P39086	GRIK1	Glutamate receptor ionotropic kainate 1	T73495	SwissTargetPrediction
Q13002	GRIK2	Glutamate receptor ionotropic kainate 2	T58178	SwissTargetPrediction
Q14832	GRM3	Metabotropic glutamate receptor 3	T02719	SwissTargetPrediction
O15303	GRM6	Metabotropic glutamate receptor 6	T55956	SwissTargetPrediction
Q14416	GRM2	Metabotropic glutamate receptor 2	T62820	SwissTargetPrediction
Q07075	ENPEP	Aminopeptidase A	T31956	SwissTargetPrediction
Q04760	GLO1	Glyoxalase I	T88285	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T98311	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P12821	ACE
T98311	DI0190	Hypertension	[ICD-11: BA00-BA04]	P12821	ACE
T13201	DI0166	Glaucoma	[ICD-11: 9C61]	P00915	CA1
T13201	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00915	CA1
T20401	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P00918	CA2
T20401	DI0137	Essential hypertension	[ICD-11: BA00]	P00918	CA2
T20401	DI0166	Glaucoma	[ICD-11: 9C61]	P00918	CA2
T20401	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P00918	CA2
T20401	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P00918	CA2
T20401	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00918	CA2
T53378	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P22748	CA4
T53378	DI0166	Glaucoma	[ICD-11: 9C61]	P22748	CA4
T53378	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P22748	CA4
T73495	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P39086	GRIK1
T73495	DI0396	Substance abuse	[ICD-11: 6C40]	P39086	GRIK1
T02719	DI0370	Schizophrenia	[ICD-11: 6A20]	Q14832	GRM3
T62820	DI0025	Alzheimer disease	[ICD-11: 8A20]	Q14416	GRM2
T62820	DI0051	Bipolar disorder	[ICD-11: 6A60]	Q14416	GRM2
T62820	DI0116	Dengue fever	[ICD-11: 1D2Z]	Q14416	GRM2
T62820	DI0117	Depression	[ICD-11: 6A70-6A7Z]	Q14416	GRM2
T62820	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	Q14416	GRM2
T62820	DI0256	Mental/behavioural/neurodevelopmental disorder	[ICD-11: 6E20-6E8Z]	Q14416	GRM2
T62820	DI0308	Obesity	[ICD-11: 5B80-5B81]	Q14416	GRM2
T62820	DI0354	Psychotic disorder	[ICD-11: 6A20-6A25]	Q14416	GRM2
T62820	DI0370	Schizophrenia	[ICD-11: 6A20]	Q14416	GRM2
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP
T88285	DI0210	Influenza	[ICD-11: 1E30-1E32]	Q04760	GLO1