Compound ID	CDAMM02626
Common name	Calendoflavoside
IUPAC name	3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Molecular formula	C₂₈H₃₂O₁₆

Experimental data

Retention time	4.91
Adduct	[M+H]+
Actual mz	625.168
Theoretical mz	625.176
Error	13.72
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1791

Identifiers and class information

Inchi key	QHLKSZBFIJJREC-UHFFFAOYNA-N
Smiles	O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(OC)C5
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0037745
KNApSAcK ID	C00005537
FooDB ID	FDB007685
DrugBank ID
ChEBI ID
Pubchem Compound ID	13915237
PlantCyc ID
UNPD ID	UNPD125853
Coconut ID	CNP0294753
LipidMAPS ID	LMPK12110585
NANPDB ID	NANPDB_407

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)	15
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	624.551
Computed dipole moment(dipole)	5.838
Total solvent accessible surface area (SASA)	786.666
Hydrophobic component of SASA (FOSA)	284.356
Hydrophilic component of SASA (FISA)	324.773
Pie component of the SASA (PISA)	177.537
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1580.4
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	20.55
Free energy of solvation of dipole (dip^2/V)	0.0215645
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0738867
Globularity descriptor (glob)	0.834103
Predicted polarizability in cubic angstroms (QPpolrz)	49.158
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.074
Predicted octanol/gas partition coefficient (QPlogPoct)	40.122
Predicted water/gas partition coefficient (QPlogPw)	33.678
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.564
Predicted aqueous solubility (QPlogS)	-2.095
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.47
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.063
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	8.243
Predicted brain/blood partition coefficient (QPlogBB)	-3.453
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.766
Predicted skin permeability, log Kp (QPlogKp)	-5.44
PM3 calculated ionization potential (IP(ev))	8.813
PM3 calculated electron affinity (EA(eV))	0.752
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-1.201
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)	253.186
Number of nitrogen and oxygen atoms (#NandO)	16
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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
Q16790	CA9	Carbonic anhydrase IX	T64567	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P15121	AKR1B1	Aldose reductase	T26623	SEA
P09917	ALOX5	Arachidonate 5-lipoxygenase	T00140	SEA
P33527	ABCC1	Multidrug resistance-associated protein 1	T11288	SEA
P08183	ABCB1	P-glycoprotein 1	T25258	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
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
Q9UNQ0	ABCG2	ATP-binding cassette sub-family G member 2	T56556	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P20916	MAG	Myelin-associated glycoprotein (by homology)	T95286	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
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P05231	IL6	Interleukin-6	T32578	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA
Q15717	ELAVL1	ELAV-like protein 1	T78349	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA
Q9UK17	KCND3	Voltage-gated potassium channel Kv4.3	T74500	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
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
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
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
T56556	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	Q9UNQ0	ABCG2
T56556	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9UNQ0	ABCG2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
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
T95286	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P20916	MAG
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
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS
T32578	DI0028	Anemia	[ICD-11: 3A00-3A9Z]	P05231	IL6
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1
T74500	DI0004	Acidosis	[ICD-11: 5C73]	Q9UK17	KCND3