Compound ID	CDAMM01084
Common name	Hederagenin 3-O-beta-D-glucuronopyranoside 6\'-O-methyl ester
IUPAC name	9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular formula	C₃₇H₅₈O₁₀

Experimental data

Retention time	11.14
Adduct	[M+H]+
Actual mz	663.406
Theoretical mz	663.41
Error	6.75
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8165

Identifiers and class information

Inchi key	NYWHIGQIORRJMF-LTSCMVTNNA-N
Smiles	O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)OC)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CC1
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00030460
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14020473
PlantCyc ID
UNPD ID	UNPD29105
Coconut ID	CNP0112782
LipidMAPS ID
NANPDB ID

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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	9
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	662.859
Computed dipole moment(dipole)	4.98
Total solvent accessible surface area (SASA)	889.549
Hydrophobic component of SASA (FOSA)	653.714
Hydrophilic component of SASA (FISA)	219.261
Pie component of the SASA (PISA)	16.574
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1869.79
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	13.2
Free energy of solvation of dipole (dip^2/V)	0.0132654
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.029678
Globularity descriptor (glob)	0.825133
Predicted polarizability in cubic angstroms (QPpolrz)	63.054
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.721
Predicted octanol/gas partition coefficient (QPlogPoct)	34.62
Predicted water/gas partition coefficient (QPlogPw)	20.339
Predicted octanol/water partition coefficient (QPlogPo/w)	4.2
Predicted aqueous solubility (QPlogS)	-6.058
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.239
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.633
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	20.905
Predicted brain/blood partition coefficient (QPlogBB)	-2.126
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	9.62
Predicted skin permeability, log Kp (QPlogKp)	-4.638
PM3 calculated ionization potential (IP(ev))	9.787
PM3 calculated electron affinity (EA(eV))	-0.656
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.52
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	62.207
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)	172.419
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	3

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
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