Compound ID	CDAMM01177
Common name	Eclalbasaponin V
IUPAC name	10-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular formula	C₃₆H₅₈O₁₂S

Experimental data

Retention time	0.42
Adduct	[M+H]+
Actual mz	715.373
Theoretical mz	715.372
Error	1.29
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7345

Identifiers and class information

Inchi key	OWPMWFXYYYMJGZ-POIXCTIBNA-N
Smiles	O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OS(=O)(=O)O)C(C)(C)C5CCC4(C)C3(C)CC1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00050085
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73092103
PlantCyc ID
UNPD ID	UNPD12200
Coconut ID	CNP0194916
LipidMAPS ID
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)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	11
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	714.907
Computed dipole moment(dipole)	8.548
Total solvent accessible surface area (SASA)	852.273
Hydrophobic component of SASA (FOSA)	603.001
Hydrophilic component of SASA (FISA)	238.186
Pie component of the SASA (PISA)	11.086
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1872.16
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	15.2
Free energy of solvation of dipole (dip^2/V)	0.039027
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0398795
Globularity descriptor (glob)	0.86195
Predicted polarizability in cubic angstroms (QPpolrz)	61.813
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.834
Predicted octanol/gas partition coefficient (QPlogPoct)	37.281
Predicted water/gas partition coefficient (QPlogPw)	23.334
Predicted octanol/water partition coefficient (QPlogPo/w)	3.772
Predicted aqueous solubility (QPlogS)	-4.597
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.4
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.204
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.503
Predicted brain/blood partition coefficient (QPlogBB)	-2.237
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.774
Predicted skin permeability, log Kp (QPlogKp)	-4.814
PM3 calculated ionization potential (IP(ev))	9.577
PM3 calculated electron affinity (EA(eV))	0.269
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.004
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	19.9
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)	197.39
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’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
P29350	PTPN6	Protein-tyrosine phosphatase 1C	T98264	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SEA
P17706	PTPN2	T-cell protein-tyrosine phosphatase	T49156	SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
P13726	F3	Coagulation factor VII/tissue factor	T72702	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T49156	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P17706	PTPN2
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T72702	DI0075	Cervical cancer	[ICD-11: 2C77]	P13726	F3
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2