Compound ID	CDAMM02815
Common name	Scrophuloside A8
IUPAC name	[4,5-diacetyloxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Molecular formula	C₃₅H₄₄O₁₉

Experimental data

Retention time	4.68
Adduct	[M+H]+
Actual mz	769.248
Theoretical mz	769.255
Error	9.33
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8072

Identifiers and class information

Inchi key	FYTGEKJFCXSGKK-VQOVXIODNA-N
Smiles	O=C(OC1C(OC(OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C(OC(=O)C)C1OC(=O)C)C)C=CC6=CC=C(OC)C(O)=C6
Superclass	Phenylpropanoids and polyketides
Class	Cinnamic acids and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00049598
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85211944
PlantCyc ID
UNPD ID	UNPD47762
Coconut ID	CNP0140772
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	11
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)	19
Number of reactive functional groups (#rtvFG)	7
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	768.721
Computed dipole moment(dipole)	12.678
Total solvent accessible surface area (SASA)	1044.78
Hydrophobic component of SASA (FOSA)	547.049
Hydrophilic component of SASA (FISA)	325.571
Pie component of the SASA (PISA)	172.157
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2081.14
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	25.5
Free energy of solvation of dipole (dip^2/V)	0.077234
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.054576
Globularity descriptor (glob)	0.754528
Predicted polarizability in cubic angstroms (QPpolrz)	66.577
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.32
Predicted octanol/gas partition coefficient (QPlogPoct)	44.955
Predicted water/gas partition coefficient (QPlogPw)	33.868
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.676
Predicted aqueous solubility (QPlogS)	-3.018
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.822
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.325
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	8.1
Predicted brain/blood partition coefficient (QPlogBB)	-4.394
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.715
Predicted skin permeability, log Kp (QPlogKp)	-5.089
PM3 calculated ionization potential (IP(ev))	8.741
PM3 calculated electron affinity (EA(eV))	0.674
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-1.525
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0.371
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)	279.798
Number of nitrogen and oxygen atoms (#NandO)	19
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
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
P60568	IL2	Interleukin-2	T61698	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR