Compound ID	CDAMM01810
Common name	Eleganoside B
IUPAC name	methyl 4a,7-dihydroxy-7-methyl-6-octoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Molecular formula	C₂₅H₄₂O₁₂

Experimental data

Retention time	4.43
Adduct	[M+H]+
Actual mz	535.276
Theoretical mz	535.275
Error	1.54
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0847

Identifiers and class information

Inchi key	BJJIXMQSMBBRTG-FKNSVFJLNA-N
Smiles	O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1(O)CC(OCCCCCCCC)C3(O)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

Curcuma longa L.

External sources

HMDB ID
KNApSAcK ID	C00037089
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162949743
PlantCyc ID
UNPD ID	UNPD126159
Coconut ID	CNP0220438
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	18
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	534.6
Computed dipole moment(dipole)	2.767
Total solvent accessible surface area (SASA)	872.319
Hydrophobic component of SASA (FOSA)	599.267
Hydrophilic component of SASA (FISA)	236.906
Pie component of the SASA (PISA)	36.147
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1623.52
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	16.1
Free energy of solvation of dipole (dip^2/V)	0.0047157
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0412701
Globularity descriptor (glob)	0.765823
Predicted polarizability in cubic angstroms (QPpolrz)	47.607
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.582
Predicted octanol/gas partition coefficient (QPlogPoct)	31.486
Predicted water/gas partition coefficient (QPlogPw)	22.886
Predicted octanol/water partition coefficient (QPlogPo/w)	0.78
Predicted aqueous solubility (QPlogS)	-3.505
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.767
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.494
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	56.147
Predicted brain/blood partition coefficient (QPlogBB)	-3.214
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	22.005
Predicted skin permeability, log Kp (QPlogKp)	-4.03
PM3 calculated ionization potential (IP(ev))	10.103
PM3 calculated electron affinity (EA(eV))	0.259
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.874
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	23.948
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)	182.103
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™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
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
P16109	SELP	P-selectin	T10965	SEA
P14151	SELL	Leukocyte adhesion molecule-1	T60526	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P11717	IGF2R	Insulin-like growth factor II receptor	T59550	SEA
Q9UMJ8	GBA1	Lysosomal acid glucosylceramidase	T63243	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
T10965	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P16109	SELP
T10965	DI0381	Sickle-cell disorder	[ICD-11: 3A51]	P16109	SELP
T60526	DI0037	Asthma	[ICD-11: CA23]	P14151	SELL
T60526	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P14151	SELL
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
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T59550	DI0146	Fibrosis	[ICD-11: GA14-GC01]	P11717	IGF2R
T59550	DI0368	Sarcoidosis	[ICD-11: 4B20]	P11717	IGF2R
T63243	DI0242	Lysosomal disease	[ICD-11: 5C56]	Q9UMJ8	GBA1