Compound ID	CDAMM00104
Common name	1-phenoxy-3-phenyl-1H-indene
IUPAC name	1-phenoxy-3-phenyl-1H-indene
Molecular formula	C₂₁H₁₆O

Experimental data

Retention time	29.76
Adduct	[M+H]+
Actual mz	285.128
Theoretical mz	285.127
Error	2.13
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.6552

Identifiers and class information

Inchi key	BQRCOLYEJUEMAG-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)C2=CC(C3=CC=CC=C32)OC4=CC=CC=C4
Superclass	Benzenoids
Class	Indenes and isoindenes

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
Pubchem Compound ID	2753076
PlantCyc ID
UNPD ID
Coconut ID	CNP0175699
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	0
Molecular weight (mol_MW)	284.357
Computed dipole moment(dipole)	1.258
Total solvent accessible surface area (SASA)	574.328
Hydrophobic component of SASA (FOSA)	14.226
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	560.102
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	978.803
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0.75
Free energy of solvation of dipole (dip^2/V)	0.0016156
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.830109
Predicted polarizability in cubic angstroms (QPpolrz)	37.082
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.19
Predicted octanol/gas partition coefficient (QPlogPoct)	12.5
Predicted water/gas partition coefficient (QPlogPw)	5.209
Predicted octanol/water partition coefficient (QPlogPo/w)	6.233
Predicted aqueous solubility (QPlogS)	-7.466
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.36
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.952
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	-0.123
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	0.646
PM3 calculated ionization potential (IP(ev))	9.001
PM3 calculated electron affinity (EA(eV))	0.533
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	1.174
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	7.493
Number of nitrogen and oxygen atoms (#NandO)	1
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names