Compound ID	CDAMM02872
Common name	Amritoside B
IUPAC name	1-[2-(furan-3-yl)-2-hydroxyethyl]-2,5-dihydroxy-5-methoxycarbonyl-1,4a-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid
Molecular formula	C₂₇H₄₀O₁₄

Experimental data

Retention time	17.35
Adduct	[M+NH4]+
Actual mz	606.278
Theoretical mz	606.276
Error	3.1
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2163

Identifiers and class information

Inchi key	QHRCDTOIELUASN-LXUWEJLWNA-N
Smiles	O=C(O)C1(O)CC(OC2OC(CO)C(O)C(O)C2O)C3(C)C(CCCC3(O)C(=O)OC)C1(C)CC(O)C4=COC=C4
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00035523
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162921835
PlantCyc ID
UNPD ID	UNPD150696
Coconut ID	CNP0191360
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	15
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	588.605
Computed dipole moment(dipole)	4.331
Total solvent accessible surface area (SASA)	779.318
Hydrophobic component of SASA (FOSA)	349.212
Hydrophilic component of SASA (FISA)	304.148
Pie component of the SASA (PISA)	125.958
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1578.31
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	17.9
Free energy of solvation of dipole (dip^2/V)	0.0118818
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0649656
Globularity descriptor (glob)	0.841225
Predicted polarizability in cubic angstroms (QPpolrz)	48.581
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.522
Predicted octanol/gas partition coefficient (QPlogPoct)	38.203
Predicted water/gas partition coefficient (QPlogPw)	30.559
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.084
Predicted aqueous solubility (QPlogS)	-2.452
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.019
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.894
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.275
Predicted brain/blood partition coefficient (QPlogBB)	-3.206
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.297
Predicted skin permeability, log Kp (QPlogKp)	-5.241
PM3 calculated ionization potential (IP(ev))	9.232
PM3 calculated electron affinity (EA(eV))	-0.515
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-1.047
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)	227.263
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)	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
P20916	MAG	Myelin-associated glycoprotein (by homology)	T95286	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
T95286	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P20916	MAG