Compound ID	CDAMM01812
Common name	2\'-(5\'\'-O-E-Feruloylapiosyl)phyllocactin
IUPAC name	4-[2-[2-carboxy-5-[6-[(2-carboxyacetyl)oxymethyl]-3-[3,4-dihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
Molecular formula	C₄₂H₄₄N₂O₂₃

Experimental data

Retention time	19.93
Adduct	[M+H]+
Actual mz	945.247
Theoretical mz	945.24
Error	7.33
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8544

Identifiers and class information

Inchi key	VWLZAYDCIOIMPA-FZDUOVIHNA-N
Smiles	O=C(O)C1=NC(C(=O)O)CC(C=CN2C3=CC(O)=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4OC5OCC(O)(COC(=O)C=CC6=CC=C(O)C(OC)=C6)C5O)C=C3CC2C(=O)O)=C1
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID	C00034376
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162962183
PlantCyc ID
UNPD ID
Coconut ID	CNP0233361
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	16
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	4
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	25
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	944.809
Computed dipole moment(dipole)	13.989
Total solvent accessible surface area (SASA)	1232.75
Hydrophobic component of SASA (FOSA)	425.764
Hydrophilic component of SASA (FISA)	616.139
Pie component of the SASA (PISA)	190.845
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2480.81
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	25.95
Free energy of solvation of dipole (dip^2/V)	0.0788863
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0631516
Globularity descriptor (glob)	0.718929
Predicted polarizability in cubic angstroms (QPpolrz)	78.898
Predicted hexadecane/gas partition coefficient (QPlogPC16)	29.469
Predicted octanol/gas partition coefficient (QPlogPoct)	56.552
Predicted water/gas partition coefficient (QPlogPw)	41.402
Predicted octanol/water partition coefficient (QPlogPo/w)	0.967
Predicted aqueous solubility (QPlogS)	-4.619
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.344
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.24
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0
Predicted brain/blood partition coefficient (QPlogBB)	-8.891
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0
Predicted skin permeability, log Kp (QPlogKp)	-9.802
PM3 calculated ionization potential (IP(ev))	8.61
PM3 calculated electron affinity (EA(eV))	1.433
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-1.752
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	439.192
Number of nitrogen and oxygen atoms (#NandO)	25
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™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