Compound ID	CDAMM02453
Common name	1-Methyl 2-galloylgalactarate
IUPAC name	2,3,4-trihydroxy-6-methoxy-6-oxo-5-(3,4,5-trihydroxybenzoyl)oxyhexanoic acid
Molecular formula	C₁₄H₁₆O₁₂

Experimental data

Retention time	12.14
Adduct	[M+H]+
Actual mz	377.072
Theoretical mz	377.071
Error	1.92
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8075

Identifiers and class information

Inchi key	XDMSDABSDRMKOO-UHFFFAOYNA-N
Smiles	O=C(O)C(O)C(O)C(O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)OC
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0036933
KNApSAcK ID	C00033224
FooDB ID	FDB015902
DrugBank ID
ChEBI ID
Pubchem Compound ID	75060005
PlantCyc ID
UNPD ID	UNPD152585
Coconut ID	CNP0257919
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)	13
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	376.273
Computed dipole moment(dipole)	6.86
Total solvent accessible surface area (SASA)	613.277
Hydrophobic component of SASA (FOSA)	134.059
Hydrophilic component of SASA (FISA)	406.22
Pie component of the SASA (PISA)	72.999
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1071.81
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	11.35
Free energy of solvation of dipole (dip^2/V)	0.0439078
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0413832
Globularity descriptor (glob)	0.825885
Predicted polarizability in cubic angstroms (QPpolrz)	29.09
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.66
Predicted octanol/gas partition coefficient (QPlogPoct)	24.139
Predicted water/gas partition coefficient (QPlogPw)	20.09
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.114
Predicted aqueous solubility (QPlogS)	-1.908
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.784
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.89
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.353
Predicted brain/blood partition coefficient (QPlogBB)	-4.19
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.117
Predicted skin permeability, log Kp (QPlogKp)	-7.501
PM3 calculated ionization potential (IP(ev))	9.267
PM3 calculated electron affinity (EA(eV))	0.604
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-1.149
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)	238.918
Number of nitrogen and oxygen atoms (#NandO)	12
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
P22303	ACHE	Acetylcholinesterase	T30082	SwissTargetPrediction
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
P15121	AKR1B1	Aldose reductase	T26623	SwissTargetPrediction
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction
P17706	PTPN2	T-cell protein-tyrosine phosphatase	T49156	SwissTargetPrediction
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
Q14534	SQLE	Squalene monooxygenase (by homology)	T93344	SwissTargetPrediction
P05121	SERPINE1	Plasminogen activator inhibitor-1	T15556	SwissTargetPrediction and SEA
P08183	ABCB1	P-glycoprotein 1	T25258	SwissTargetPrediction
P56817	BACE1	Beta-secretase 1	T79031	SwissTargetPrediction
P00742	F10	Thrombin and coagulation factor X	T84631	SwissTargetPrediction
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
Q9UIQ6	LNPEP	Cystinyl aminopeptidase	T97537	SEA
Q04609	FOLH1	Glutamate carboxypeptidase II	T97071	SEA
Q6ZQN7	SLCO4C1	Organic anion transporter M1	T36053	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T30082	DI0025	Alzheimer disease	[ICD-11: 8A20]	P22303	ACHE
T30082	DI0166	Glaucoma	[ICD-11: 9C61]	P22303	ACHE
T30082	DI0282	Myasthenia gravis	[ICD-11: 8C6Y]	P22303	ACHE
T30082	DI0313	Oesophageal/gastroduodenal disorder	[ICD-11: DD90]	P22303	ACHE
T30082	DI0332	Pediculosis	[ICD-11: 1G00]	P22303	ACHE
T30082	DI0421	Unspecific substance harmful effect	[ICD-11: NE6Z]	P22303	ACHE
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
T26623	DI0298	Neuropathy	[ICD-11: 8C0Z]	P15121	AKR1B1
T26623	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P15121	AKR1B1
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
T93344	DI0118	Dermatophytosis	[ICD-11: 1F28]	Q14534	SQLE
T93344	DI0385	Skin fungal infection disorder	[ICD-11: EA60]	Q14534	SQLE
T15556	DI0037	Asthma	[ICD-11: CA23]	P05121	SERPINE1
T15556	DI0405	Thrombosis	[ICD-11: DB61-GB90]	P05121	SERPINE1
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1
T79031	DI0025	Alzheimer disease	[ICD-11: 8A20]	P56817	BACE1
T84631	DI0053	Blood-forming organ disease	[ICD-11: 3C0Z]	P00742	F10
T84631	DI0080	Christmas disease	[ICD-11: 3B11]	P00742	F10
T84631	DI0091	Coagulation defect	[ICD-11: 3B10]	P00742	F10
T84631	DI0103	Coronary thrombosis	[ICD-11: BA43]	P00742	F10
T84631	DI0114	Deep vein thrombosis	[ICD-11: BD71]	P00742	F10
T84631	DI0397	Supraventricular tachyarrhythmia	[ICD-11: BC81]	P00742	F10
T84631	DI0405	Thrombosis	[ICD-11: DB61-GB90]	P00742	F10
T84631	DI0433	Venous thromboembolism	[ICD-11: BD72]	P00742	F10
T97071	DI0122	Diagnostic imaging	[ICD-11: N.A.]	Q04609	FOLH1
T97071	DI0346	Prostate cancer	[ICD-11: 2C82]	Q04609	FOLH1
T36053	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	Q6ZQN7	SLCO4C1
T36053	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	Q6ZQN7	SLCO4C1
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP