Compound ID	CDAMM00550
Common name	4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside]
IUPAC name	[4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-(3-phenylprop-2-enoyloxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
Molecular formula	C₃₂H₃₂O₁₂

Experimental data

Retention time	13.47
Adduct	[M+H]+
Actual mz	609.193
Theoretical mz	609.196
Error	5.54
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.6175

Identifiers and class information

Inchi key	AHLBWJHZDLMJOJ-SDNWHVSQNA-N
Smiles	O=C(OCC1OC(OC2=CC=C(C=C2)CCC(=O)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C1O)C=CC=4C=CC=CC4
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Piper longum L.

Piper retrofractum Vahl

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0039313
KNApSAcK ID
FooDB ID	FDB018863
DrugBank ID
ChEBI ID
Pubchem Compound ID	72730187
PlantCyc ID
UNPD ID	UNPD115089
Coconut ID	CNP0270946
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)	17
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	608.598
Computed dipole moment(dipole)	8.05
Total solvent accessible surface area (SASA)	926.649
Hydrophobic component of SASA (FOSA)	226.954
Hydrophilic component of SASA (FISA)	357.687
Pie component of the SASA (PISA)	342.008
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1770.46
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	14.1
Free energy of solvation of dipole (dip^2/V)	0.0365996
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0340243
Globularity descriptor (glob)	0.763789
Predicted polarizability in cubic angstroms (QPpolrz)	57.05
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.929
Predicted octanol/gas partition coefficient (QPlogPoct)	35.326
Predicted water/gas partition coefficient (QPlogPw)	24.17
Predicted octanol/water partition coefficient (QPlogPo/w)	1.914
Predicted aqueous solubility (QPlogS)	-5.02
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.813
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.985
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4.017
Predicted brain/blood partition coefficient (QPlogBB)	-4.549
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.272
Predicted skin permeability, log Kp (QPlogKp)	-5.275
PM3 calculated ionization potential (IP(ev))	9.065
PM3 calculated electron affinity (EA(eV))	0.975
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.184
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	23.042
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)	217.558
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
P05121	SERPINE1	Plasminogen activator inhibitor-1	T15556	SEA
P35346	SSTR5	Somatostatin receptor 5	T64830	SEA
P16109	SELP	P-selectin	T10965	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
O43826	SLC37A4	Glucose-6-phosphate translocase	T47306	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T15556	DI0037	Asthma	[ICD-11: CA23]	P05121	SERPINE1
T15556	DI0405	Thrombosis	[ICD-11: DB61-GB90]	P05121	SERPINE1
T64830	DI0108	Cushing syndrome	[ICD-11: 5A70]	P35346	SSTR5
T10965	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P16109	SELP
T10965	DI0381	Sickle-cell disorder	[ICD-11: 3A51]	P16109	SELP
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP