Compound ID	CDAMM02048
Common name	1,2,3,4,6-pentagalloyl glucose
IUPAC name	[6-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Molecular formula	C₄₂H₃₄O₂₅

Experimental data

Retention time	17.77
Adduct	[M+H]+
Actual mz	939.145
Theoretical mz	939.146
Error	1.04
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4708

Identifiers and class information

Inchi key	QMQJHZMCRRSTQA-XGHHBHORSA-N
Smiles	O=C(OCC1OC(CC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1OC(=O)C5=CC(O)=C(O)C(O)=C5)C6=CC(O)=C(O)C(O)=C6
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162817371
PlantCyc ID
UNPD ID
Coconut ID	CNP0075382
LipidMAPS ID
NANPDB ID	NANPDB_1412

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)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	27
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	938.716
Computed dipole moment(dipole)	6.048
Total solvent accessible surface area (SASA)	1139.75
Hydrophobic component of SASA (FOSA)	60.509
Hydrophilic component of SASA (FISA)	781.559
Pie component of the SASA (PISA)	297.678
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2314.46
Number of hydrogen bond donors (donorHB)	15
Number of hydrogen bond acceptors (accptHB)	22.95
Free energy of solvation of dipole (dip^2/V)	0.0158064
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0779866
Globularity descriptor (glob)	0.742433
Predicted polarizability in cubic angstroms (QPpolrz)	71.977
Predicted hexadecane/gas partition coefficient (QPlogPC16)	30.861
Predicted octanol/gas partition coefficient (QPlogPoct)	61.398
Predicted water/gas partition coefficient (QPlogPw)	48.422
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.882
Predicted aqueous solubility (QPlogS)	-3.175
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.429
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.119
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0
Predicted brain/blood partition coefficient (QPlogBB)	-10.517
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0
Predicted skin permeability, log Kp (QPlogKp)	-12.283
PM3 calculated ionization potential (IP(ev))	9.045
PM3 calculated electron affinity (EA(eV))	0.738
Number of likely metabolic reactions (#metab)	17
Prediction of binding to human serum albumin (QPlogKhsa)	-1.338
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)	487.741
Number of nitrogen and oxygen atoms (#NandO)	25
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
Q16790	CA9	Carbonic anhydrase IX	T64567	SEA
P00915	CA1	Carbonic anhydrase I	T13201	SEA
P00918	CA2	Carbonic anhydrase II	T20401	SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
P05121	SERPINE1	Plasminogen activator inhibitor-1	T15556	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA
P09382	LGALS1	Galectin-1	T09544	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T13201	DI0166	Glaucoma	[ICD-11: 9C61]	P00915	CA1
T13201	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00915	CA1
T20401	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P00918	CA2
T20401	DI0137	Essential hypertension	[ICD-11: BA00]	P00918	CA2
T20401	DI0166	Glaucoma	[ICD-11: 9C61]	P00918	CA2
T20401	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P00918	CA2
T20401	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P00918	CA2
T20401	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00918	CA2
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T15556	DI0037	Asthma	[ICD-11: CA23]	P05121	SERPINE1
T15556	DI0405	Thrombosis	[ICD-11: DB61-GB90]	P05121	SERPINE1
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP