Compound ID	CDAMM02941
Common name	Inocalophyllin A
IUPAC name	3-[5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid
Molecular formula	C₃₅H₄₄O₆

Experimental data

Retention time	11.29
Adduct	[M+H]+
Actual mz	561.322
Theoretical mz	561.321
Error	0.76
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7938

Identifiers and class information

Inchi key	WMAJMUHAAGXJIK-UHFFFAOYNA-N
Smiles	O=C(O)CC(C=1C=CC=CC1)C=2C(=O)C(C=3OC(C)C(C(=O)C3C2O)C)(CC=C(C)C)CC(C(=C)C)CC=C(C)C
Superclass	Phenylpropanoids and polyketides
Class	Phenylpropanoic acids

Plant source

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID	C00031886
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	12302262
PlantCyc ID
UNPD ID	UNPD4021
Coconut ID	CNP0150579
LipidMAPS ID
NANPDB ID

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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	12
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	560.729
Computed dipole moment(dipole)	8.862
Total solvent accessible surface area (SASA)	844.851
Hydrophobic component of SASA (FOSA)	511.399
Hydrophilic component of SASA (FISA)	148.891
Pie component of the SASA (PISA)	184.56
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1735.22
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.5
Free energy of solvation of dipole (dip^2/V)	0.0452571
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0076937
Globularity descriptor (glob)	0.826588
Predicted polarizability in cubic angstroms (QPpolrz)	57.347
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.621
Predicted octanol/gas partition coefficient (QPlogPoct)	24.836
Predicted water/gas partition coefficient (QPlogPw)	9.24
Predicted octanol/water partition coefficient (QPlogPo/w)	7.193
Predicted aqueous solubility (QPlogS)	-7.238
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.809
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.411
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	97.177
Predicted brain/blood partition coefficient (QPlogBB)	-1.613
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	50.636
Predicted skin permeability, log Kp (QPlogKp)	-2.461
PM3 calculated ionization potential (IP(ev))	9.322
PM3 calculated electron affinity (EA(eV))	0.987
Number of likely metabolic reactions (#metab)	13
Prediction of binding to human serum albumin (QPlogKhsa)	1.395
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.718
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)	110.137
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

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