Compound ID	CDAMM02811
Common name	23-Galloylarjunolic acid
IUPAC name	10,11-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(3,4,5-trihydroxybenzoyl)oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular formula	C₃₇H₅₂O₉

Experimental data

Retention time	18.96
Adduct	[M+H]+
Actual mz	641.375
Theoretical mz	641.368
Error	11.26
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5057

Identifiers and class information

Inchi key	LXTNFTYLTNCGNG-PIIMGDHFNA-N
Smiles	O=C(OCC1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)O)CCC43C)C6=CC(O)=C(O)C(O)=C6
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00044052
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85193342
PlantCyc ID
UNPD ID	UNPD33180
Coconut ID	CNP0255010
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)	9
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	640.812
Computed dipole moment(dipole)	13.934
Total solvent accessible surface area (SASA)	842.632
Hydrophobic component of SASA (FOSA)	470.542
Hydrophilic component of SASA (FISA)	289.365
Pie component of the SASA (PISA)	82.725
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1769.37
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	9.65
Free energy of solvation of dipole (dip^2/V)	0.109735
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0280521
Globularity descriptor (glob)	0.8396
Predicted polarizability in cubic angstroms (QPpolrz)	59.667
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.234
Predicted octanol/gas partition coefficient (QPlogPoct)	36.22
Predicted water/gas partition coefficient (QPlogPw)	20.586
Predicted octanol/water partition coefficient (QPlogPo/w)	4.194
Predicted aqueous solubility (QPlogS)	-6.062
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.257
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.714
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4.523
Predicted brain/blood partition coefficient (QPlogBB)	-2.716
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.839
Predicted skin permeability, log Kp (QPlogKp)	-5.697
PM3 calculated ionization potential (IP(ev))	9.022
PM3 calculated electron affinity (EA(eV))	0.293
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.738
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	37.315
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)	183.238
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	3

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P29350	PTPN6	Protein-tyrosine phosphatase 1C	T98264	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SEA
P17706	PTPN2	T-cell protein-tyrosine phosphatase	T49156	SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
P13726	F3	Coagulation factor VII/tissue factor	T72702	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
Q9HC98	NEK6	Serine/threonine-protein kinase NEK6	T78992	SEA
Q01064	PDE1B	Phosphodiesterase 1B	T77613	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T49156	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P17706	PTPN2
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T72702	DI0075	Cervical cancer	[ICD-11: 2C77]	P13726	F3
T77613	DI0265	Mild neurocognitive disorder	[ICD-11: 6D71]	Q01064	PDE1B