Compound ID	CDAMM00420
Common name	5,7,3’,4’,5’-Pentahydroxy-3,6,8-trimethoxyflavone
IUPAC name	5,7-dihydroxy-3,6,8-trimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Molecular formula	C₁₈H₁₆O₁₀

Experimental data

Retention time	25.027
Adduct	[M+H]+
Actual mz	393.083
Theoretical mz	393.082
Error	2.99
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.45

Identifiers and class information

Inchi key	STOZTZBHYTVXHP-UHFFFAOYSA-N
Smiles	COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C(=C3)O)O)O)OC)OC)O
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Baliospermum solanifolium (Burm.) Suresh

Curcuma longa L.

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00004858
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	11383767
PlantCyc ID
UNPD ID	UNPD183196
Coconut ID
LipidMAPS ID	LMPK12113357
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)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	392.318
Computed dipole moment(dipole)	3.126
Total solvent accessible surface area (SASA)	599.363
Hydrophobic component of SASA (FOSA)	241.41
Hydrophilic component of SASA (FISA)	257.173
Pie component of the SASA (PISA)	100.78
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1075.14
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	7.5
Free energy of solvation of dipole (dip^2/V)	0.0090895
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0250266
Globularity descriptor (glob)	0.846805
Predicted polarizability in cubic angstroms (QPpolrz)	32.699
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.645
Predicted octanol/gas partition coefficient (QPlogPoct)	20.942
Predicted water/gas partition coefficient (QPlogPw)	15.077
Predicted octanol/water partition coefficient (QPlogPo/w)	0.905
Predicted aqueous solubility (QPlogS)	-3.241
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.999
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.491
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	36.069
Predicted brain/blood partition coefficient (QPlogBB)	-2.31
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	13.639
Predicted skin permeability, log Kp (QPlogKp)	-5.136
PM3 calculated ionization potential (IP(ev))	9.003
PM3 calculated electron affinity (EA(eV))	0.847
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.261
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	60.117
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)	159.088
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P09917	ALOX5	Arachidonate 5-lipoxygenase	T00140	SEA
P33527	ABCC1	Multidrug resistance-associated protein 1	T11288	SEA
P08183	ABCB1	P-glycoprotein 1	T25258	SEA
P18054	ALOX12	Arachidonate 12-lipoxygenase	T35527	SEA
O14746	TERT	Telomerase reverse transcriptase	T86052	SEA
Q9UNQ0	ABCG2	ATP-binding cassette sub-family G member 2	T56556	SEA
Q9NPH5	NOX4	NADPH oxidase 4	T29741	SEA
P47989	XDH	Xanthine dehydrogenase	T40954	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
Q04760	GLO1	Glyoxalase I	T88285	SEA
Q9UNI1	CELA1	Elastase 1	T22839	SEA
Q9HC98	NEK6	Serine/threonine-protein kinase NEK6	T78992	SEA
O60285	NUAK1	NUAK family SNF1-like kinase 1	T21653	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA
O35273	SMAD3	Mothers against decapentaplegic homolog 3	T35445	SEA
P16220	CREB1	Cyclic AMP-responsive element-binding protein	T92098	SEA
Q15717	ELAVL1	ELAV-like protein 1	T78349	SEA
Q9UK17	KCND3	Voltage-gated potassium channel Kv4.3	T74500	SEA
H3BPQ1	TCF4	Transcription factor 7-like 2	T54646	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T00140	DI0037	Asthma	[ICD-11: CA23]	P09917	ALOX5
T00140	DI0147	Filariasis	[ICD-11: 1F66]	P09917	ALOX5
T00140	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P09917	ALOX5
T11288	DI0167	Gout	[ICD-11: FA25]	P33527	ABCC1
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1
T86052	DI0184	Human immunodeficiency virus disease	[ICD-11: 1C60-1C62]	O14746	TERT
T86052	DI0284	Myelodysplastic syndrome	[ICD-11: 2A37]	O14746	TERT
T86052	DI0326	Pancreatic cancer	[ICD-11: 2C10]	O14746	TERT
T56556	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	Q9UNQ0	ABCG2
T56556	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9UNQ0	ABCG2
T29741	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q9NPH5	NOX4
T40954	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	P47989	XDH
T40954	DI0266	Mineral deficiency	[ICD-11: 5B5K]	P47989	XDH
T88285	DI0210	Influenza	[ICD-11: 1E30-1E32]	Q04760	GLO1
T22839	DI0024	Alpha-1-antitrypsin deficiency	[ICD-11: 5C5A]	Q9UNI1	CELA1
T22839	DI0065	Bronchitis	[ICD-11: CA20]	Q9UNI1	CELA1
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS
T35445	DI0226	Kidney fibrosis	[ICD-11: GC01]	O35273	SMAD3
T74500	DI0004	Acidosis	[ICD-11: 5C73]	Q9UK17	KCND3