Compound ID	CDAMM00862
Common name	(R)-Bitalin A
IUPAC name	1-[2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
Molecular formula	C₁₃H₁₄O₃

Experimental data

Retention time	16.33
Adduct	[M+H]+
Actual mz	219.103
Theoretical mz	219.101
Error	6.96
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.8544

Identifiers and class information

Inchi key	JRWKMIYLVXKKAN-UHFFFAOYNA-N
Smiles	O=C(C1=CC=C2OC(C(=C)CO)CC2=C1)C
Superclass	Benzenoids
Class	Benzene and substituted derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0040358
KNApSAcK ID	C00045684
FooDB ID	FDB020086
DrugBank ID
ChEBI ID
Pubchem Compound ID	12414277
PlantCyc ID
UNPD ID	UNPD100057
Coconut ID	CNP0240267
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)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	218.252
Computed dipole moment(dipole)	4.351
Total solvent accessible surface area (SASA)	447.033
Hydrophobic component of SASA (FOSA)	223.399
Hydrophilic component of SASA (FISA)	89.519
Pie component of the SASA (PISA)	134.115
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	755.011
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4.45
Free energy of solvation of dipole (dip^2/V)	0.0250789
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0099545
Globularity descriptor (glob)	0.897004
Predicted polarizability in cubic angstroms (QPpolrz)	22.774
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.154
Predicted octanol/gas partition coefficient (QPlogPoct)	11.099
Predicted water/gas partition coefficient (QPlogPw)	7.282
Predicted octanol/water partition coefficient (QPlogPo/w)	1.733
Predicted aqueous solubility (QPlogS)	-2.301
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.348
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.838
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1402.78
Predicted brain/blood partition coefficient (QPlogBB)	-0.419
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	713.228
Predicted skin permeability, log Kp (QPlogKp)	-2.313
PM3 calculated ionization potential (IP(ev))	9.21
PM3 calculated electron affinity (EA(eV))	0.303
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.303
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	93.417
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)	56.984
Number of nitrogen and oxygen atoms (#NandO)	3
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
Q99527	GPER1	G-protein coupled estrogen receptor 1	T65236	SEA
Q7RTX1	TAS1R1	Taste receptor	T41263	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T65236	DI0100	Contraceptive management	[ICD-11: QA21]	Q99527	GPER1
T41263	DI0078	Cholera	[ICD-11: 1A00]	Q7RTX1	TAS1R1