Compound ID	CDAMM02794
Common name	Seguinoside F
IUPAC name	[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
Molecular formula	C₂₆H₃₂O₁₅

Experimental data

Retention time	14.74
Adduct	[M+NH4]+
Actual mz	602.207
Theoretical mz	602.208
Error	1.53
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1987

Identifiers and class information

Inchi key	HZFQJXUVAZJXLJ-DTJQOHLDNA-N
Smiles	O=C(OCC1(O)COC(OC2C(O)C(O)C(OC2OC3=CC=C(O)C=C3)CO)C1O)C4=CC(OC)=C(O)C(OC)=C4
Superclass	Phenylpropanoids and polyketides
Class	Tannins

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00034893
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	75111135
PlantCyc ID
UNPD ID	UNPD197004
Coconut ID	CNP0349993
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	17
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	584.53
Computed dipole moment(dipole)	3.422
Total solvent accessible surface area (SASA)	891.179
Hydrophobic component of SASA (FOSA)	363.662
Hydrophilic component of SASA (FISA)	343.471
Pie component of the SASA (PISA)	184.045
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1660.19
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	18.4
Free energy of solvation of dipole (dip^2/V)	0.0070542
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0546263
Globularity descriptor (glob)	0.760862
Predicted polarizability in cubic angstroms (QPpolrz)	51.129
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.21
Predicted octanol/gas partition coefficient (QPlogPoct)	37.689
Predicted water/gas partition coefficient (QPlogPw)	30.078
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.672
Predicted aqueous solubility (QPlogS)	-3.352
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.349
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.279
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	5.48
Predicted brain/blood partition coefficient (QPlogBB)	-4.417
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.779
Predicted skin permeability, log Kp (QPlogKp)	-5.569
PM3 calculated ionization potential (IP(ev))	8.818
PM3 calculated electron affinity (EA(eV))	0.526
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-1.13
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)	227.265
Number of nitrogen and oxygen atoms (#NandO)	15
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
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
P14151	SELL	Leukocyte adhesion molecule-1	T60526	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SwissTargetPrediction and SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P09382	LGALS1	Galectin-1	T09544	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P05231	IL6	Interleukin-6	T32578	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	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
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
T60526	DI0037	Asthma	[ICD-11: CA23]	P14151	SELL
T60526	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P14151	SELL
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
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
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
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