Compound ID	CDAMM02924
Common name	Galloylpaeoniflorin
IUPAC name	[6-[[2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Molecular formula	C₃₀H₃₂O₁₅

Experimental data

Retention time	3.72
Adduct	[M+H]+
Actual mz	633.174
Theoretical mz	633.181
Error	11.49
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.193

Identifiers and class information

Inchi key	KLFIUQCKSSAFFU-KPYOXDJYNA-N
Smiles	O=C(OCC1OC(OC23CC4C5(O)OC(OC2(C)C5)C43COC(=O)C=6C=CC=CC6)C(O)C(O)C1O)C7=CC(O)=C(O)C(O)=C7
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID	C00032987
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	494717
PlantCyc ID
UNPD ID
Coconut ID	CNP0334271
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	15
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	632.574
Computed dipole moment(dipole)	4.209
Total solvent accessible surface area (SASA)	875.039
Hydrophobic component of SASA (FOSA)	235.598
Hydrophilic component of SASA (FISA)	376.949
Pie component of the SASA (PISA)	262.492
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1682.15
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	16.05
Free energy of solvation of dipole (dip^2/V)	0.0105315
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0485285
Globularity descriptor (glob)	0.781713
Predicted polarizability in cubic angstroms (QPpolrz)	54.041
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.007
Predicted octanol/gas partition coefficient (QPlogPoct)	37.975
Predicted water/gas partition coefficient (QPlogPw)	28.927
Predicted octanol/water partition coefficient (QPlogPo/w)	0.205
Predicted aqueous solubility (QPlogS)	-3.993
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.863
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.316
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2.638
Predicted brain/blood partition coefficient (QPlogBB)	-4.453
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.807
Predicted skin permeability, log Kp (QPlogKp)	-6.102
PM3 calculated ionization potential (IP(ev))	9.211
PM3 calculated electron affinity (EA(eV))	0.617
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.618
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)	247.412
Number of nitrogen and oxygen atoms (#NandO)	15
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’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
P05121	SERPINE1	Plasminogen activator inhibitor-1	T15556	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P20916	MAG	Myelin-associated glycoprotein (by homology)	T95286	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T15556	DI0037	Asthma	[ICD-11: CA23]	P05121	SERPINE1
T15556	DI0405	Thrombosis	[ICD-11: DB61-GB90]	P05121	SERPINE1
T95286	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P20916	MAG
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP