Compound ID	CDAMM01832
Common name	Globuloside B
IUPAC name	[7-(benzoyloxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Molecular formula	C₃₈H₄₆O₁₉

Experimental data

Retention time	7.35
Adduct	[M+H]+
Actual mz	807.275
Theoretical mz	807.27
Error	6.22
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6814

Identifiers and class information

Inchi key	POILUOKEDPTHIF-ZNEGEFHINA-N
Smiles	O=C(OCC1=CC(OC(=O)C2=COC(OC3OC(CO)C(O)C(O)C3O)C4C(=CCC24)CO)C5C=COC(OC6OC(CO)C(O)C(O)C6O)C15)C=7C=CC=CC7
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00045973
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163067454
PlantCyc ID
UNPD ID
Coconut ID	CNP0358940
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	15
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)	21
Number of reactive functional groups (#rtvFG)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	806.77
Computed dipole moment(dipole)	5.254
Total solvent accessible surface area (SASA)	1074.9
Hydrophobic component of SASA (FOSA)	337.342
Hydrophilic component of SASA (FISA)	398.414
Pie component of the SASA (PISA)	339.148
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2138.82
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	29.5
Free energy of solvation of dipole (dip^2/V)	0.0129084
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.082333
Globularity descriptor (glob)	0.74687
Predicted polarizability in cubic angstroms (QPpolrz)	69.196
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.531
Predicted octanol/gas partition coefficient (QPlogPoct)	53.506
Predicted water/gas partition coefficient (QPlogPw)	44.929
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.525
Predicted aqueous solubility (QPlogS)	-2.337
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.352
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.245
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.651
Predicted brain/blood partition coefficient (QPlogBB)	-5.464
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.486
Predicted skin permeability, log Kp (QPlogKp)	-5.651
PM3 calculated ionization potential (IP(ev))	9.638
PM3 calculated electron affinity (EA(eV))	0.414
Number of likely metabolic reactions (#metab)	16
Prediction of binding to human serum albumin (QPlogKhsa)	-2.048
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)	300.612
Number of nitrogen and oxygen atoms (#NandO)	19
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™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
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
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
P17931	LGALS3	Galectin-3	T72038	SEA
P09382	LGALS1	Galectin-1	T09544	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
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
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3