Compound ID	CDAMM02625
Common name	Podoverine C
IUPAC name	3-[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one
Molecular formula	C₃₆H₃₀O₁₄

Experimental data

Retention time	7.63
Adduct	[M+H]+
Actual mz	687.179
Theoretical mz	687.171
Error	11.39
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0597

Identifiers and class information

Inchi key	JTYQTVPZTBVCSU-UHFFFAOYNA-N
Smiles	O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC4(O)C(=O)C=5C(O)=CC(O)=CC5OC4(O)C6=CC=C(O)C=C6)=C(O)C3CC=C(C)C
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00006609
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	13914153
PlantCyc ID
UNPD ID	UNPD94694
Coconut ID	CNP0162595
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	13
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	686.625
Computed dipole moment(dipole)	6.262
Total solvent accessible surface area (SASA)	949.72
Hydrophobic component of SASA (FOSA)	240.338
Hydrophilic component of SASA (FISA)	385.399
Pie component of the SASA (PISA)	323.982
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1838.47
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	10.75
Free energy of solvation of dipole (dip^2/V)	0.0213318
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0277261
Globularity descriptor (glob)	0.764199
Predicted polarizability in cubic angstroms (QPpolrz)	62.168
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.819
Predicted octanol/gas partition coefficient (QPlogPoct)	36.829
Predicted water/gas partition coefficient (QPlogPw)	23.339
Predicted octanol/water partition coefficient (QPlogPo/w)	3.197
Predicted aqueous solubility (QPlogS)	-6.831
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.161
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.893
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2.194
Predicted brain/blood partition coefficient (QPlogBB)	-4.62
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.661
Predicted skin permeability, log Kp (QPlogKp)	-6.233
PM3 calculated ionization potential (IP(ev))	8.883
PM3 calculated electron affinity (EA(eV))	0.616
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	0.621
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	12.892
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)	233.906
Number of nitrogen and oxygen atoms (#NandO)	14
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’s rule of three (RuleOfThree)	3

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P33527	ABCC1	Multidrug resistance-associated protein 1	T11288	SEA
Q9UNQ0	ABCG2	ATP-binding cassette sub-family G member 2	T56556	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9NPH5	NOX4	NADPH oxidase 4	T29741	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P47989	XDH	Xanthine dehydrogenase	T40954	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
Q04760	GLO1	Glyoxalase I	T88285	SEA
Q9HC98	NEK6	Serine/threonine-protein kinase NEK6	T78992	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA
Q15717	ELAVL1	ELAV-like protein 1	T78349	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
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
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T11288	DI0167	Gout	[ICD-11: FA25]	P33527	ABCC1
T56556	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	Q9UNQ0	ABCG2
T56556	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9UNQ0	ABCG2
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
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
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS