Compound ID	CDAMM02696
Common name	Avenacoside B
IUPAC name	(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5\'S,6S,7S,8R,9S,12S,13R,16S)-5\',7,9,13-tetramethyl-5\'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2\'-oxolane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular formula	C₅₇H₉₂O₂₈

Experimental data

Retention time	4.14
Adduct	[M+2H]2+
Actual mz	613.296
Theoretical mz	613.297
Error	2.41
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2856

Identifiers and class information

Inchi key	FINVSZXHUNAWLI-UHFFFAOYNA-N
Smiles	OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(O)C(O)C8OC9OC(CO)C(OC%10OC(C)C(O)C(O)C%10O)C(OC%11OC(CO)C(O)C(O)C%11O)C9O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0033802
KNApSAcK ID
FooDB ID	FDB011965
DrugBank ID
ChEBI ID
Pubchem Compound ID	71581002
PlantCyc ID
UNPD ID	UNPD189017
Coconut ID	CNP0204424
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	19
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)	31
Number of reactive functional groups (#rtvFG)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	1225.34
Computed dipole moment(dipole)	7.898
Total solvent accessible surface area (SASA)	1628.97
Hydrophobic component of SASA (FOSA)	1034.64
Hydrophilic component of SASA (FISA)	571.649
Pie component of the SASA (PISA)	22.685
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	3343.66
Number of hydrogen bond donors (donorHB)	16
Number of hydrogen bond acceptors (accptHB)	45.7
Free energy of solvation of dipole (dip^2/V)	0.0186538
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.112218
Globularity descriptor (glob)	0.663843
Predicted polarizability in cubic angstroms (QPpolrz)	107.971
Predicted hexadecane/gas partition coefficient (QPlogPC16)	38.52
Predicted octanol/gas partition coefficient (QPlogPoct)	85.944
Predicted water/gas partition coefficient (QPlogPw)	69.292
Predicted octanol/water partition coefficient (QPlogPo/w)	-4.897
Predicted aqueous solubility (QPlogS)	-2.903
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.583
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.08
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.038
Predicted brain/blood partition coefficient (QPlogBB)	-9.953
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.008
Predicted skin permeability, log Kp (QPlogKp)	-8.999
PM3 calculated ionization potential (IP(ev))	9.495
PM3 calculated electron affinity (EA(eV))	-1.043
Number of likely metabolic reactions (#metab)	18
Prediction of binding to human serum albumin (QPlogKhsa)	-3.306
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)	423.322
Number of nitrogen and oxygen atoms (#NandO)	28
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
Q15125	EBP	Anti-estrogen binding site (AEBS)	T25317	SEA
Q9UHC9	NPC1L1	Niemann-Pick C1-like protein 1	T33901	SEA
P11413	G6PD	Glucose-6-phosphate 1-dehydrogenase	T63484	SEA
P40763	STAT3	Signal transducer and activator of transcription 3	T29130	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
P60568	IL2	Interleukin-2	T61698	SwissTargetPrediction and SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA
O15439	ABCC4	Multidrug resistance protein 4	T39919	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25317	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q15125	EBP
T33901	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q9UHC9	NPC1L1
T63484	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P11413	G6PD
T29130	DI0351	Psoriasis	[ICD-11: EA90]	P40763	STAT3
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
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP