Compound ID	CDAMM02003
Common name	Prodelphinidin A1
IUPAC name	5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
Molecular formula	C₃₀H₂₄O₁₄

Experimental data

Retention time	19.53
Adduct	[M+H]+
Actual mz	609.128
Theoretical mz	609.124
Error	6.61
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7842

Identifiers and class information

Inchi key	SJDDGZBVGOKCKT-UHFFFAOYNA-N
Smiles	OC=1C=C(O)C2=C(OC3(OC4=CC(O)=C5C(OC(C6=CC(O)=C(O)C(O)=C6)C(O)C5)=C4C2C3O)C7=CC(O)=C(O)C(O)=C7)C1
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Curcuma oligantha Trimen

Clitoria ternatea L.

External sources

HMDB ID	HMDB0036336
KNApSAcK ID
FooDB ID	FDB015207
DrugBank ID
ChEBI ID
Pubchem Compound ID	14521015
PlantCyc ID
UNPD ID	UNPD126537
Coconut ID	CNP0216828
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	11
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	608.511
Computed dipole moment(dipole)	4.166
Total solvent accessible surface area (SASA)	818.434
Hydrophobic component of SASA (FOSA)	79.09
Hydrophilic component of SASA (FISA)	487.148
Pie component of the SASA (PISA)	252.196
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1549.7
Number of hydrogen bond donors (donorHB)	11
Number of hydrogen bond acceptors (accptHB)	12.4
Free energy of solvation of dipole (dip^2/V)	0.0112007
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0502498
Globularity descriptor (glob)	0.791309
Predicted polarizability in cubic angstroms (QPpolrz)	51.21
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.375
Predicted octanol/gas partition coefficient (QPlogPoct)	41.499
Predicted water/gas partition coefficient (QPlogPw)	32.616
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.78
Predicted aqueous solubility (QPlogS)	-4.048
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.225
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.112
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.238
Predicted brain/blood partition coefficient (QPlogBB)	-5.286
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.06
Predicted skin permeability, log Kp (QPlogKp)	-8.553
PM3 calculated ionization potential (IP(ev))	8.853
PM3 calculated electron affinity (EA(eV))	0.089
Number of likely metabolic reactions (#metab)	14
Prediction of binding to human serum albumin (QPlogKhsa)	-0.521
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)	252.922
Number of nitrogen and oxygen atoms (#NandO)	14
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	SwissTargetPrediction and SEA
P49763	PGF	Placenta growth factor	T70792	SwissTargetPrediction and SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	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
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1