Compound ID	CDAMM02099
Common name	Dillapiol
IUPAC name	4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole
Molecular formula	C₁₂H₁₄O₄

Experimental data

Retention time	14.66
Adduct	[M+H]+
Actual mz	223.096
Theoretical mz	223.096
Error	0.79
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1075

Identifiers and class information

Inchi key	LIKYNOPXHGPMIH-UHFFFAOYSA-N
Smiles	O(C1=C(OC)C(=CC=2OCOC21)CC=C)C
Superclass	Organoheterocyclic compounds
Class	Benzodioxoles

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0030725
KNApSAcK ID	C00002737
FooDB ID	FDB002649
DrugBank ID
ChEBI ID	CHEBI:70453
Pubchem Compound ID	10231
PlantCyc ID
UNPD ID	UNPD195027
Coconut ID	CNP0319842
LipidMAPS ID
NANPDB ID	NANPDB_4389

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	222.24
Computed dipole moment(dipole)	1.607
Total solvent accessible surface area (SASA)	416.041
Hydrophobic component of SASA (FOSA)	320.784
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	95.257
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	719.822
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0035873
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.933639
Predicted polarizability in cubic angstroms (QPpolrz)	20.995
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.97
Predicted octanol/gas partition coefficient (QPlogPoct)	7.515
Predicted water/gas partition coefficient (QPlogPw)	3.441
Predicted octanol/water partition coefficient (QPlogPo/w)	2.184
Predicted aqueous solubility (QPlogS)	-2.732
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.732
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.06
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	-0.537
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-0.8
PM3 calculated ionization potential (IP(ev))	8.943
PM3 calculated electron affinity (EA(eV))	0.059
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.265
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)	33.007
Number of nitrogen and oxygen atoms (#NandO)	4
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
Q7RTX1	TAS1R1	Taste receptor	T41263	SEA
H3BPQ1	TCF4	Transcription factor 7-like 2	T54646	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T41263	DI0078	Cholera	[ICD-11: 1A00]	Q7RTX1	TAS1R1