Compound ID	CDAMM02539
Common name	Globularin
IUPAC name	[5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-phenylprop-2-enoate
Molecular formula	C₂₄H₂₈O₁₁

Experimental data

Retention time	12.54
Adduct	[M+K]+
Actual mz	531.121
Theoretical mz	531.126
Error	10.28
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2037

Identifiers and class information

Inchi key	SCIGYBYAZUFDLA-FGPUPAIYNA-N
Smiles	O=C(OCC12OC2C(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C31)C=CC=5C=CC=CC5
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00010510
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	151789
PlantCyc ID
UNPD ID	UNPD109801
Coconut ID	CNP0114165
LipidMAPS ID
NANPDB ID	NANPDB_2617

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	13
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	492.479
Computed dipole moment(dipole)	6.106
Total solvent accessible surface area (SASA)	774.808
Hydrophobic component of SASA (FOSA)	254.09
Hydrophilic component of SASA (FISA)	213.408
Pie component of the SASA (PISA)	307.31
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1422.58
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	17.6
Free energy of solvation of dipole (dip^2/V)	0.0262087
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.050793
Globularity descriptor (glob)	0.789507
Predicted polarizability in cubic angstroms (QPpolrz)	45.365
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.326
Predicted octanol/gas partition coefficient (QPlogPoct)	32.346
Predicted water/gas partition coefficient (QPlogPw)	26.917
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.359
Predicted aqueous solubility (QPlogS)	-2.637
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.725
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.404
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	93.79
Predicted brain/blood partition coefficient (QPlogBB)	-2.503
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	38.315
Predicted skin permeability, log Kp (QPlogKp)	-3.122
PM3 calculated ionization potential (IP(ev))	9.454
PM3 calculated electron affinity (EA(eV))	0.753
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-1.233
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	47.185
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)	175.275
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P29274	ADORA2A	Adenosine A2a receptor	T77365	SwissTargetPrediction
P30542	ADORA1	Adenosine A1 receptor	T92072	SwissTargetPrediction
P0DMS8	ADORA3	Adenosine A3 receptor	T36059	SwissTargetPrediction
P13866	SLC5A1	Sodium/glucose cotransporter 1	T54771	SwissTargetPrediction
P08473	MME	Neprilysin	T05409	SwissTargetPrediction
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SwissTargetPrediction
P34913	EPHX2	Epoxide hydratase	T35734	SwissTargetPrediction
P29275	ADORA2B	Adenosine A2b receptor	T86679	SwissTargetPrediction
P08253	MMP2	Matrix metalloproteinase 2	T68251	SwissTargetPrediction
P07900	HSP90AA1	Heat shock protein HSP 90-alpha	T18477	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
P42892	ECE1	Endothelin-converting enzyme 1	T50970	SwissTargetPrediction
Q99808	SLC29A1	Equilibrative nucleoside transporter 1	T13491	SwissTargetPrediction
P31639	SLC5A2	Sodium/glucose cotransporter 2	T30085	SwissTargetPrediction
P20839	IMPDH1	Inosine-5'-monophosphate dehydrogenase 1	T40111	SwissTargetPrediction
P12268	IMPDH2	Inosine-5'-monophosphate dehydrogenase 2	T89360	SwissTargetPrediction
P14679	TYR	Tyrosinase	T97035	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T77365	DI0319	Orthostatic hypotension	[ICD-11: BA21]	P29274	ADORA2A
T77365	DI0331	Parkinsonism	[ICD-11: 8A00]	P29274	ADORA2A
T77365	DI0359	Radionuclide imaging	[ICD-11: N.A.]	P29274	ADORA2A
T92072	DI0319	Orthostatic hypotension	[ICD-11: BA21]	P30542	ADORA1
T36059	DI0351	Psoriasis	[ICD-11: EA90]	P0DMS8	ADORA3
T36059	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P0DMS8	ADORA3
T54771	DI0120	Diabetes mellitus	[ICD-11: 5A10]	P13866	SLC5A1
T54771	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P13866	SLC5A1
T54771	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P13866	SLC5A1
T05409	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P08473	MME
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T35734	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P34913	EPHX2
T35734	DI0190	Hypertension	[ICD-11: BA00-BA04]	P34913	EPHX2
T86679	DI0180	Herpes simplex infection	[ICD-11: 1F00]	P29275	ADORA2B
T86679	DI0397	Supraventricular tachyarrhythmia	[ICD-11: BC81]	P29275	ADORA2B
T68251	DI0238	Lung cancer	[ICD-11: 2C25]	P08253	MMP2
T18477	DI0015	Acute upper respiratory infection	[ICD-11: CA07]	P07900	HSP90AA1
T18477	DI0037	Asthma	[ICD-11: CA23]	P07900	HSP90AA1
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
T13491	DI0030	Angina pectoris	[ICD-11: BA40]	Q99808	SLC29A1
T30085	DI0120	Diabetes mellitus	[ICD-11: 5A10]	P31639	SLC5A2
T30085	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P31639	SLC5A2
T30085	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P31639	SLC5A2
T40111	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P20839	IMPDH1
T40111	DI0179	Hepatitis virus infection	[ICD-11: 1E50-1E51]	P20839	IMPDH1
T40111	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	P20839	IMPDH1
T40111	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P20839	IMPDH1
T40111	DI0413	Transplant rejection	[ICD-11: NE84]	P20839	IMPDH1
T89360	DI0413	Transplant rejection	[ICD-11: NE84]	P12268	IMPDH2
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR