Compound ID	CDAMM01527
Common name	3-O-beta-D-Galactopyranosylproanthocyanidin A5\'
IUPAC name	5,13-bis(3,4-dihydroxyphenyl)-21-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetrol
Molecular formula	C₃₆H₃₄O₁₇

Experimental data

Retention time	2.7
Adduct	[M+H]+
Actual mz	739.188
Theoretical mz	739.187
Error	1.11
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7445

Identifiers and class information

Inchi key	JUIIUJBWZYKSEP-UHFFFAOYNA-N
Smiles	OC=1C=C(O)C2=C(OC3(OC4=CC(O)=C5C(OC(C6=CC=C(O)C(O)=C6)C(O)C5)=C4C2C3OC7OC(CO)C(O)C(O)C7O)C8=CC=C(O)C(O)=C8)C1
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

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

Curcuma longa L.

External sources

HMDB ID	HMDB0039862
KNApSAcK ID	C00009314
FooDB ID	FDB001648
DrugBank ID
ChEBI ID
Pubchem Compound ID	14841172
PlantCyc ID
UNPD ID	UNPD52862
Coconut ID	CNP0297250
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	15
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	738.654
Computed dipole moment(dipole)	6.757
Total solvent accessible surface area (SASA)	881.243
Hydrophobic component of SASA (FOSA)	149.029
Hydrophilic component of SASA (FISA)	444.192
Pie component of the SASA (PISA)	288.021
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1803.67
Number of hydrogen bond donors (donorHB)	12
Number of hydrogen bond acceptors (accptHB)	19.4
Free energy of solvation of dipole (dip^2/V)	0.0253137
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.07626
Globularity descriptor (glob)	0.813156
Predicted polarizability in cubic angstroms (QPpolrz)	59.148
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.586
Predicted octanol/gas partition coefficient (QPlogPoct)	49.651
Predicted water/gas partition coefficient (QPlogPw)	40.196
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.338
Predicted aqueous solubility (QPlogS)	-3.121
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.146
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.929
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.608
Predicted brain/blood partition coefficient (QPlogBB)	-4.819
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.165
Predicted skin permeability, log Kp (QPlogKp)	-7.251
PM3 calculated ionization potential (IP(ev))	8.907
PM3 calculated electron affinity (EA(eV))	0.052
Number of likely metabolic reactions (#metab)	15
Prediction of binding to human serum albumin (QPlogKhsa)	-0.882
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)	278.042
Number of nitrogen and oxygen atoms (#NandO)	17
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
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
P20151	KLK2	Kallikrein 2	T01908	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P01112	HRAS	Transforming protein p21/H-Ras-1	T71081	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P49763	PGF	Placenta growth factor	T70792	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	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
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T70792	DI0095	Colorectal cancer	[ICD-11: 2B91]	P49763	PGF
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD