Compound ID	CDAMM02015
Common name	3,3\'-Dihydroxy-4\',5,7-trimethoxyflavan
IUPAC name	2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
Molecular formula	C₁₈H₂₀O₆

Experimental data

Retention time	17.43
Adduct	[M+K]+
Actual mz	371.093
Theoretical mz	371.089
Error	11.16
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2444

Identifiers and class information

Inchi key	WCBCDLSKTYUDDL-UHFFFAOYNA-N
Smiles	OC1=CC(=CC=C1OC)C2OC=3C=C(OC)C=C(OC)C3CC2O
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0030664
KNApSAcK ID	C00008816
FooDB ID	FDB002575
DrugBank ID
ChEBI ID
Pubchem Compound ID	67233312
PlantCyc ID
UNPD ID	UNPD140748
Coconut ID	CNP0218762
LipidMAPS ID	LMPK12020148
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	332.352
Computed dipole moment(dipole)	2.505
Total solvent accessible surface area (SASA)	599.811
Hydrophobic component of SASA (FOSA)	349.113
Hydrophilic component of SASA (FISA)	90.686
Pie component of the SASA (PISA)	160.012
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1044.72
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	5.45
Free energy of solvation of dipole (dip^2/V)	0.0060062
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0128498
Globularity descriptor (glob)	0.830138
Predicted polarizability in cubic angstroms (QPpolrz)	33.973
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.111
Predicted octanol/gas partition coefficient (QPlogPoct)	16.633
Predicted water/gas partition coefficient (QPlogPw)	10.062
Predicted octanol/water partition coefficient (QPlogPo/w)	2.987
Predicted aqueous solubility (QPlogS)	-4.397
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.525
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.044
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1367.5
Predicted brain/blood partition coefficient (QPlogBB)	-0.615
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	693.857
Predicted skin permeability, log Kp (QPlogKp)	-2.147
PM3 calculated ionization potential (IP(ev))	8.816
PM3 calculated electron affinity (EA(eV))	0.008
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.168
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	72.943
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P33527	ABCC1	Multidrug resistance-associated protein 1	T11288	SEA
P08183	ABCB1	P-glycoprotein 1	T25258	SEA
P18054	ALOX12	Arachidonate 12-lipoxygenase	T35527	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P49763	PGF	Placenta growth factor	T70792	SEA
Q9UNQ0	ABCG2	ATP-binding cassette sub-family G member 2	T56556	SEA
P60842	EIF4A1	Eukaryotic initiation factor 4A-I	T86805	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
Q9H4B7	TUBB1	Tubulin beta-1 chain	T84397	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T11288	DI0167	Gout	[ICD-11: FA25]	P33527	ABCC1
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1
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
T56556	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	Q9UNQ0	ABCG2
T56556	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9UNQ0	ABCG2
T86805	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P60842	EIF4A1
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T84397	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9H4B7	TUBB1