Compound ID	CDAMM00281
Common name	Agavoside A
IUPAC name	(1R,2S,4S,5\'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Molecular formula	C₃₃H₅₂O₉

Experimental data

Retention time	40.803
Adduct	[M+H]+
Actual mz	593.373
Theoretical mz	593.368
Error	7.73
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.34

Identifiers and class information

Inchi key	DVGGLGXQSFURLP-XCVCLJGOSA-N
Smiles	CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Tribulus terrestris L.

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

Curcuma longa L.

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0034391
KNApSAcK ID	C00003562
FooDB ID	FDB012777
DrugBank ID
ChEBI ID	CHEBI:2513
Pubchem Compound ID	441876
PlantCyc ID
UNPD ID	UNPD145801
Coconut ID
LipidMAPS ID	LMST01080006
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	7
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	592.768
Computed dipole moment(dipole)	1.408
Total solvent accessible surface area (SASA)	907.657
Hydrophobic component of SASA (FOSA)	704.738
Hydrophilic component of SASA (FISA)	202.919
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1776.14
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	13.7
Free energy of solvation of dipole (dip^2/V)	0.001116
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0301876
Globularity descriptor (glob)	0.781439
Predicted polarizability in cubic angstroms (QPpolrz)	60.433
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.071
Predicted octanol/gas partition coefficient (QPlogPoct)	33.473
Predicted water/gas partition coefficient (QPlogPw)	21.093
Predicted octanol/water partition coefficient (QPlogPo/w)	2.946
Predicted aqueous solubility (QPlogS)	-6.516
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.726
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.069
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	117.928
Predicted brain/blood partition coefficient (QPlogBB)	-2.074
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	49.077
Predicted skin permeability, log Kp (QPlogKp)	-4.587
PM3 calculated ionization potential (IP(ev))	10.399
PM3 calculated electron affinity (EA(eV))	-0.702
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.382
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	68.314
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)	141.306
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q05586	GRIN1	Glutamate NMDA receptor; GRIN1/GRIN2B	T62276	SEA
P08185	SERPINA6	Corticosteroid binding globulin	T88452	SEA
P51449	RORC	Nuclear receptor ROR-gamma	T25307	SwissTargetPrediction
P11413	G6PD	Glucose-6-phosphate 1-dehydrogenase	T63484	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P05023	ATP1A1	Sodium/potassium-transporting ATPase alpha-1 chain	T40800	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q13224	GRIN2B	Glutamate [NMDA] receptor subunit epsilon 2	T76414	SEA
O15399	GRIN2D	Glutamate [NMDA] receptor subunit epsilon 4	T56588	SEA
Q14957	GRIN2C	Glutamate receptor ionotropic NMDA 2C	T72595	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T62276	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q05586	GRIN1
T62276	DI0182	HIV-infected patients with tuberculosis	[ICD-11: 1B10-1B14]	Q05586	GRIN1
T88452	DI0037	Asthma	[ICD-11: CA23]	P08185	SERPINA6
T88452	DI0339	Postoperative inflammation	[ICD-11: 1A00-CA43]	P08185	SERPINA6
T88452	DI0362	Respiratory system disease	[ICD-11: CB40-CB7Z]	P08185	SERPINA6
T25307	DI0042	Autoimmune disease	[ICD-11: 4A40-4A45]	P51449	RORC
T25307	DI0107	Crohn disease	[ICD-11: DD70]	P51449	RORC
T25307	DI0238	Lung cancer	[ICD-11: 2C25]	P51449	RORC
T25307	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P51449	RORC
T25307	DI0351	Psoriasis	[ICD-11: EA90]	P51449	RORC
T25307	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P51449	RORC
T63484	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P11413	G6PD
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T40800	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	P05023	ATP1A1
T40800	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P05023	ATP1A1
T40800	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P05023	ATP1A1
T40800	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P05023	ATP1A1
T40800	DI0186	Hyperhidrosis	[ICD-11: EE00]	P05023	ATP1A1
T40800	DI0243	Malaria	[ICD-11: 1F40-1F45]	P05023	ATP1A1
T40800	DI0397	Supraventricular tachyarrhythmia	[ICD-11: BC81]	P05023	ATP1A1
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T76414	DI0024	Alpha-1-antitrypsin deficiency	[ICD-11: 5C5A]	Q13224	GRIN2B
T56588	DI0296	Neurodegenerative disorder	[ICD-11: 8A20-8A23]	O15399	GRIN2D
T72595	DI0296	Neurodegenerative disorder	[ICD-11: 8A20-8A23]	Q14957	GRIN2C