Compound ID	CDAMM01288
Common name	Lupeoside
IUPAC name	2-[6-[(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Molecular formula	C₄₁H₆₈O₁₀

Experimental data

Retention time	15.54
Adduct	[M+NH4]+
Actual mz	738.515
Theoretical mz	738.515
Error	0.24
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7514

Identifiers and class information

Inchi key	VTDZILAWJJXPEL-UHFFFAOYNA-N
Smiles	OCC1OC(OC2CCC3(C)C(CCC4(C)C3CCC5C6C(C(=C)C)CCC6(C)CCC54C)C2(C)C)C(O)C(O)C1OC7OCC(O)C(O)C7O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0039242
KNApSAcK ID
FooDB ID	FDB018780
DrugBank ID
ChEBI ID
Pubchem Compound ID	131752586
PlantCyc ID
UNPD ID
Coconut ID	CNP0205679
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	12
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	720.982
Computed dipole moment(dipole)	11.694
Total solvent accessible surface area (SASA)	1027.63
Hydrophobic component of SASA (FOSA)	779.931
Hydrophilic component of SASA (FISA)	223.04
Pie component of the SASA (PISA)	24.659
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2114.13
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	17
Free energy of solvation of dipole (dip^2/V)	0.064683
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0405217
Globularity descriptor (glob)	0.775205
Predicted polarizability in cubic angstroms (QPpolrz)	70.984
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.764
Predicted octanol/gas partition coefficient (QPlogPoct)	42.834
Predicted water/gas partition coefficient (QPlogPw)	26.763
Predicted octanol/water partition coefficient (QPlogPo/w)	3.292
Predicted aqueous solubility (QPlogS)	-6.477
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.649
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.287
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	76
Predicted brain/blood partition coefficient (QPlogBB)	-2.634
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	30.524
Predicted skin permeability, log Kp (QPlogKp)	-4.391
PM3 calculated ionization potential (IP(ev))	9.625
PM3 calculated electron affinity (EA(eV))	-1.21
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.347
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	53.967
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)	155.75
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
Q8TDU6	GPBAR1	G-protein coupled bile acid receptor 1	T86273	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T86273	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	Q8TDU6	GPBAR1