Compound ID	CDAMM00400
Common name	Emblicanin A
IUPAC name	[(10R,15R)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,11,19,21-heptaen-11-yl] 3,4,5-trihydroxybenzoate
Molecular formula	C₃₄H₂₂O₂₂

Experimental data

Retention time	31.166
Adduct	[M+H]+
Actual mz	783.069
Theoretical mz	783.068
Error	1.85
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.15

Identifiers and class information

Inchi key	UEHSSTYZXFBDNL-UHFFFAOYNA-N
Smiles	O=C(OC=1C(=O)OC2COC(=O)C=3C=C(O)C(O)=C(O)C3C4=C(O)C(O)=C(O)C=C4C(=O)OC2C1OC(=O)C5=CC(O)=C(O)C(O)=C5)C6=CC(O)=C(O)C(O)=C6
Superclass	Phenylpropanoids and polyketides
Class	Tannins

Plant source

Phyllanthus urinaria L.

External sources

HMDB ID	HMDB0030437
KNApSAcK ID
FooDB ID	FDB002301
DrugBank ID
ChEBI ID
Pubchem Compound ID	119058016
PlantCyc ID
UNPD ID	UNPD45598
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	11
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)	16
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	782.535
Computed dipole moment(dipole)	6.118
Total solvent accessible surface area (SASA)	977.545
Hydrophobic component of SASA (FOSA)	67.382
Hydrophilic component of SASA (FISA)	704.64
Pie component of the SASA (PISA)	205.523
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1891.37
Number of hydrogen bond donors (donorHB)	12
Number of hydrogen bond acceptors (accptHB)	21
Free energy of solvation of dipole (dip^2/V)	0.0197877
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0744172
Globularity descriptor (glob)	0.756623
Predicted polarizability in cubic angstroms (QPpolrz)	61.228
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.152
Predicted octanol/gas partition coefficient (QPlogPoct)	52.004
Predicted water/gas partition coefficient (QPlogPw)	42.993
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.526
Predicted aqueous solubility (QPlogS)	-3.761
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.363
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.45
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.002
Predicted brain/blood partition coefficient (QPlogBB)	-8.607
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0
Predicted skin permeability, log Kp (QPlogKp)	-12.246
PM3 calculated ionization potential (IP(ev))	8.92
PM3 calculated electron affinity (EA(eV))	1.139
Number of likely metabolic reactions (#metab)	13
Prediction of binding to human serum albumin (QPlogKhsa)	-1.178
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)	413.131
Number of nitrogen and oxygen atoms (#NandO)	22
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
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
P05121	SERPINE1	Plasminogen activator inhibitor-1	T15556	SEA
P14151	SELL	Leukocyte adhesion molecule-1	T60526	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T60526	DI0037	Asthma	[ICD-11: CA23]	P14151	SELL
T60526	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P14151	SELL
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP