Compound ID	CDAMM02743
Common name	Gossypetin 8-glucuronide 3-sulfate
IUPAC name	6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-sulfooxychromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular formula	C₂₁H₁₈O₁₇S

Experimental data

Retention time	23.28
Adduct	[M+H]+
Actual mz	575.036
Theoretical mz	575.033
Error	4.22
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.1964

Identifiers and class information

Inchi key	HUZYIABAGFALTN-UHFFFAOYNA-N
Smiles	O=C(O)C1OC(OC2=C(O)C=C(O)C=3C(=O)C(OS(=O)(=O)O)=C(OC23)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0037752
KNApSAcK ID	C00006076
FooDB ID	FDB016891
DrugBank ID
ChEBI ID
Pubchem Compound ID	73829986
PlantCyc ID
UNPD ID
Coconut ID	CNP0105708
LipidMAPS ID	LMPK12113221
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	13
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	574.423
Computed dipole moment(dipole)	7.106
Total solvent accessible surface area (SASA)	696.72
Hydrophobic component of SASA (FOSA)	55.635
Hydrophilic component of SASA (FISA)	505.818
Pie component of the SASA (PISA)	133.46
Weakly polar component of the SASA (WPSA)	1.807
Total solvent accesible volume (volume)	1345.02
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	17.55
Free energy of solvation of dipole (dip^2/V)	0.0375411
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.066645
Globularity descriptor (glob)	0.845782
Predicted polarizability in cubic angstroms (QPpolrz)	40.601
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.775
Predicted octanol/gas partition coefficient (QPlogPoct)	35.114
Predicted water/gas partition coefficient (QPlogPw)	30.416
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.926
Predicted aqueous solubility (QPlogS)	-1.973
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.667
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.049
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.01
Predicted brain/blood partition coefficient (QPlogBB)	-4.93
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.003
Predicted skin permeability, log Kp (QPlogKp)	-9.123
PM3 calculated ionization potential (IP(ev))	8.585
PM3 calculated electron affinity (EA(eV))	0.884
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-1.449
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)	308.088
Number of nitrogen and oxygen atoms (#NandO)	17
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
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P15121	AKR1B1	Aldose reductase	T26623	SEA
P09917	ALOX5	Arachidonate 5-lipoxygenase	T00140	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9NPH5	NOX4	NADPH oxidase 4	T29741	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P47989	XDH	Xanthine dehydrogenase	T40954	SEA
Q9HC98	NEK6	Serine/threonine-protein kinase NEK6	T78992	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
Q15717	ELAVL1	ELAV-like protein 1	T78349	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T53378	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P22748	CA4
T53378	DI0166	Glaucoma	[ICD-11: 9C61]	P22748	CA4
T53378	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P22748	CA4
T26623	DI0298	Neuropathy	[ICD-11: 8C0Z]	P15121	AKR1B1
T26623	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P15121	AKR1B1
T00140	DI0037	Asthma	[ICD-11: CA23]	P09917	ALOX5
T00140	DI0147	Filariasis	[ICD-11: 1F66]	P09917	ALOX5
T00140	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P09917	ALOX5
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
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
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1