Compound ID	CDAMM00143
Common name	Lepidine B
IUPAC name	3-(1H-imidazol-2-ylmethyl)-2-[3-(1H-imidazol-2-ylmethyl)phenoxy]phenol
Molecular formula	C₂₀H₁₈N₄O₂

Experimental data

Retention time	36.38
Adduct	[M+H]+
Actual mz	347.15
Theoretical mz	347.15
Error	0.14
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6703

Identifiers and class information

Inchi key	RQNSAUQJLRAUMV-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)OC2=C(C=CC=C2O)CC3=NC=CN3)CC4=NC=CN4
Superclass	Benzenoids
Class	Benzene and substituted derivatives

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0032715
KNApSAcK ID	C00028459
FooDB ID	FDB010676
DrugBank ID
ChEBI ID
Pubchem Compound ID	100927764
PlantCyc ID
UNPD ID	UNPD14559
Coconut ID	CNP0201406
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)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	346.388
Computed dipole moment(dipole)	10.221
Total solvent accessible surface area (SASA)	574.591
Hydrophobic component of SASA (FOSA)	73.064
Hydrophilic component of SASA (FISA)	106.15
Pie component of the SASA (PISA)	395.377
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1050.72
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	4.25
Free energy of solvation of dipole (dip^2/V)	0.0994216
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0128112
Globularity descriptor (glob)	0.869891
Predicted polarizability in cubic angstroms (QPpolrz)	35.177
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.264
Predicted octanol/gas partition coefficient (QPlogPoct)	19.672
Predicted water/gas partition coefficient (QPlogPw)	11.549
Predicted octanol/water partition coefficient (QPlogPo/w)	3.477
Predicted aqueous solubility (QPlogS)	-3.817
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.68
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.523
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	975.621
Predicted brain/blood partition coefficient (QPlogBB)	-0.794
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	481.686
Predicted skin permeability, log Kp (QPlogKp)	-1.411
PM3 calculated ionization potential (IP(ev))	8.812
PM3 calculated electron affinity (EA(eV))	0.479
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.235
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	76.995
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
Q12882	DPYD	Dihydropyrimidine dehydrogenase	T75890	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T75890	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q12882	DPYD