Compound ID	CDAMM01903
Common name	Camelliatannin A
IUPAC name	19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
Molecular formula	C₄₉H₃₆O₂₇

Experimental data

Retention time	23.66
Adduct	[M+K]+
Actual mz	1095.11
Theoretical mz	1095.1
Error	8.99
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3757

Identifiers and class information

Inchi key	VFRPPNXPLILJQH-UHFFFAOYNA-N
Smiles	O=C1OCC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2C3=C(O)C(O)=C(O)C=C13)C4OC(=O)C5=CC(O)=C(O)C(O)=C5C6=C(O)C(O)=C(O)C7=C6C(=O)OC4C7C=8C(O)=CC(O)=C9C8OC(C%10=CC=C(O)C(O)=C%10)C(O)C9
Superclass	Phenylpropanoids and polyketides
Class	Tannins

Plant source

Curcuma longa L.

External sources

HMDB ID	HMDB0039203
KNApSAcK ID	C00009361
FooDB ID	FDB018731
DrugBank ID
ChEBI ID
Pubchem Compound ID	16129875
PlantCyc ID
UNPD ID	UNPD123030
Coconut ID	CNP0176787
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	15
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)	18
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	1056.81
Computed dipole moment(dipole)	11.042
Total solvent accessible surface area (SASA)	1083.36
Hydrophobic component of SASA (FOSA)	131.573
Hydrophilic component of SASA (FISA)	744.419
Pie component of the SASA (PISA)	207.373
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2343.95
Number of hydrogen bond donors (donorHB)	18
Number of hydrogen bond acceptors (accptHB)	25.15
Free energy of solvation of dipole (dip^2/V)	0.0520177
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0984917
Globularity descriptor (glob)	0.787691
Predicted polarizability in cubic angstroms (QPpolrz)	78.073
Predicted hexadecane/gas partition coefficient (QPlogPC16)	30.12
Predicted octanol/gas partition coefficient (QPlogPoct)	69.893
Predicted water/gas partition coefficient (QPlogPw)	55.966
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.599
Predicted aqueous solubility (QPlogS)	-3.264
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.673
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.956
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.001
Predicted brain/blood partition coefficient (QPlogBB)	-8.52
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0
Predicted skin permeability, log Kp (QPlogKp)	-12.78
PM3 calculated ionization potential (IP(ev))	8.832
PM3 calculated electron affinity (EA(eV))	0.788
Number of likely metabolic reactions (#metab)	21
Prediction of binding to human serum albumin (QPlogKhsa)	-1.124
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)	480.467
Number of nitrogen and oxygen atoms (#NandO)	27
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
P20151	KLK2	Kallikrein 2	T01908	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P49763	PGF	Placenta growth factor	T70792	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T01908	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	P20151	KLK2
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T70792	DI0095	Colorectal cancer	[ICD-11: 2B91]	P49763	PGF
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD