Compound ID	CDAMM00638
Common name	(2S,2\'\'S,3S,3\'\'R,4S)-3,4\',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4\',5,7-tetrahydroxyflavan
IUPAC name	5,13-bis(4-hydroxyphenyl)-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	C₃₀H₂₄O₁₀

Experimental data

Retention time	11.19
Adduct	[M+H]+
Actual mz	545.144
Theoretical mz	545.144
Error	0.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.77

Identifiers and class information

Inchi key	LQRHGTVFFPMWCG-UHFFFAOYNA-N
Smiles	OC1=CC=C(C=C1)C2OC=3C(=C(O)C=C4OC5(OC=6C=C(O)C=C(O)C6C(C43)C5O)C7=CC=C(O)C=C7)CC2O
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Piper longum L.

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0033422
KNApSAcK ID	C00009256
FooDB ID	FDB011458
DrugBank ID
ChEBI ID
Pubchem Compound ID	4023574
PlantCyc ID
UNPD ID	UNPD125527
Coconut ID	CNP0193528
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	7
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	544.514
Computed dipole moment(dipole)	5.434
Total solvent accessible surface area (SASA)	774.187
Hydrophobic component of SASA (FOSA)	77.961
Hydrophilic component of SASA (FISA)	298.604
Pie component of the SASA (PISA)	397.622
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1463.02
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	9.4
Free energy of solvation of dipole (dip^2/V)	0.0201823
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0321241
Globularity descriptor (glob)	0.805042
Predicted polarizability in cubic angstroms (QPpolrz)	51.699
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.314
Predicted octanol/gas partition coefficient (QPlogPoct)	33.824
Predicted water/gas partition coefficient (QPlogPw)	24.285
Predicted octanol/water partition coefficient (QPlogPo/w)	1.987
Predicted aqueous solubility (QPlogS)	-5.227
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.544
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.583
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	14.596
Predicted brain/blood partition coefficient (QPlogBB)	-2.93
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5.13
Predicted skin permeability, log Kp (QPlogKp)	-4.95
PM3 calculated ionization potential (IP(ev))	8.743
PM3 calculated electron affinity (EA(eV))	-0.014
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	0.153
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	33.499
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)	167.69
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	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