Compound ID	CDAMM00134
Common name	2-amino-5-(1-benzotriazolyl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
IUPAC name	2-amino-5-(benzotriazol-1-yl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
Molecular formula	C₁₉H₁₅N₅O

Experimental data

Retention time	47.4
Adduct	[M+H]+
Actual mz	330.135
Theoretical mz	330.135
Error	1.12
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.0463

Identifiers and class information

Inchi key	KCHZSQYIEAAJMH-UHFFFAOYNA-N
Smiles	CC1=C(C(C(=C(O1)N)C#N)C2=CC=CC=C2)N3C4=CC=CC=C4N=N3
Superclass	Organoheterocyclic compounds
Class	Benzotriazoles

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:121308
Pubchem Compound ID	3769831
PlantCyc ID
UNPD ID
Coconut ID
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	329.36
Computed dipole moment(dipole)	5.871
Total solvent accessible surface area (SASA)	576.738
Hydrophobic component of SASA (FOSA)	87.346
Hydrophilic component of SASA (FISA)	163.986
Pie component of the SASA (PISA)	325.406
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1025.6
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	4.5
Free energy of solvation of dipole (dip^2/V)	0.0336039
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0110344
Globularity descriptor (glob)	0.852785
Predicted polarizability in cubic angstroms (QPpolrz)	36.714
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.662
Predicted octanol/gas partition coefficient (QPlogPoct)	18.265
Predicted water/gas partition coefficient (QPlogPw)	11.357
Predicted octanol/water partition coefficient (QPlogPo/w)	2.625
Predicted aqueous solubility (QPlogS)	-4.312
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.236
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.466
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	275.942
Predicted brain/blood partition coefficient (QPlogBB)	-1.06
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	123.01
Predicted skin permeability, log Kp (QPlogKp)	-3.203
PM3 calculated ionization potential (IP(ev))	8.912
PM3 calculated electron affinity (EA(eV))	0.955
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.416
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	86
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)	88.877
Number of nitrogen and oxygen atoms (#NandO)	6
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
P43003	SLC1A3	Excitatory amino acid transporter 1	T86582	SEA
P02675	FGB	Fibrin	T19414	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T19414	DI0052	Bleeding disorder	[ICD-11: GA20-GA21]	P02675	FGB
T19414	DI0386	Skin postprocedural disorder	N.A	P02675	FGB