Compound ID	CDAMM02549
Common name	Acteoside
IUPAC name	[6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular formula	C₂₉H₃₆O₁₅

Experimental data

Retention time	10.39
Adduct	[M+H]+
Actual mz	625.221
Theoretical mz	625.212
Error	14.43
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9593

Identifiers and class information

Inchi key	FBSKJMQYURKNSU-QPJJXVBHNA-N
Smiles	O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)CO)C=CC4=CC=C(O)C(O)=C4
Superclass	Phenylpropanoids and polyketides
Class	Cinnamic acids and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0034843
KNApSAcK ID	C00002783
FooDB ID	FDB013409
DrugBank ID
ChEBI ID	CHEBI:132853
Pubchem Compound ID	354009
PlantCyc ID
UNPD ID	UNPD101959
Coconut ID	CNP0241232
LipidMAPS ID
NANPDB ID	NANPDB_14

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	20
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	624.594
Computed dipole moment(dipole)	4.892
Total solvent accessible surface area (SASA)	946.945
Hydrophobic component of SASA (FOSA)	323.948
Hydrophilic component of SASA (FISA)	372.547
Pie component of the SASA (PISA)	250.45
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1770.57
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	20.3
Free energy of solvation of dipole (dip^2/V)	0.0135182
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.064312
Globularity descriptor (glob)	0.747451
Predicted polarizability in cubic angstroms (QPpolrz)	54.254
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.485
Predicted octanol/gas partition coefficient (QPlogPoct)	42.918
Predicted water/gas partition coefficient (QPlogPw)	35.001
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.171
Predicted aqueous solubility (QPlogS)	-3.091
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.25
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.813
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2.904
Predicted brain/blood partition coefficient (QPlogBB)	-5.088
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.896
Predicted skin permeability, log Kp (QPlogKp)	-5.583
PM3 calculated ionization potential (IP(ev))	8.838
PM3 calculated electron affinity (EA(eV))	0.793
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-1.395
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)	250.685
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
Q16790	CA9	Carbonic anhydrase IX	T64567	SEA
P02766	TTR	Transthyretin	T86462	SEA
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SwissTargetPrediction and SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
P15121	AKR1B1	Aldose reductase	T26623	SEA
P08253	MMP2	Matrix metalloproteinase 2	T68251	SwissTargetPrediction
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
P39900	MMP12	Matrix metalloproteinase 12	T03500	SwissTargetPrediction
P01112	HRAS	Transforming protein p21/H-Ras-1	T71081	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
O43826	SLC37A4	Glucose-6-phosphate translocase	T47306	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	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
T86462	DI0026	Amyloidosis	[ICD-11: 5D00]	P02766	TTR
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
T26623	DI0298	Neuropathy	[ICD-11: 8C0Z]	P15121	AKR1B1
T26623	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P15121	AKR1B1
T68251	DI0238	Lung cancer	[ICD-11: 2C25]	P08253	MMP2
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
T03500	DI0037	Asthma	[ICD-11: CA23]	P39900	MMP12
T03500	DI0238	Lung cancer	[ICD-11: 2C25]	P39900	MMP12
T03500	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P39900	MMP12
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
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
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP