Compound ID	CDAMM00430
Common name	Soyasapogenol B 3-O-b-D-glucuronide
IUPAC name	3,4,5-trihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
Molecular formula	C₃₆H₅₈O₉

Experimental data

Retention time	11.3
Adduct	[M+H]+
Actual mz	635.423
Theoretical mz	635.415
Error	12
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3702

Identifiers and class information

Inchi key	NARQRJFIZNOSJV-UHFFFAOYNA-N
Smiles	O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CC(O)C6(C)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Bacopa monnieri (L.) Pennell

Cinnamomum verum J. Presl

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

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0039329
KNApSAcK ID
FooDB ID	FDB018882
DrugBank ID
ChEBI ID	CHEBI:62439
Pubchem Compound ID	13632903
PlantCyc ID	CPD-7612
UNPD ID	UNPD100506
Coconut ID	CNP0370346
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)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	634.849
Computed dipole moment(dipole)	4.334
Total solvent accessible surface area (SASA)	844.671
Hydrophobic component of SASA (FOSA)	572.602
Hydrophilic component of SASA (FISA)	255.773
Pie component of the SASA (PISA)	16.296
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1786.2
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	12.9
Free energy of solvation of dipole (dip^2/V)	0.0105175
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0341497
Globularity descriptor (glob)	0.842877
Predicted polarizability in cubic angstroms (QPpolrz)	59.706
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.419
Predicted octanol/gas partition coefficient (QPlogPoct)	34.926
Predicted water/gas partition coefficient (QPlogPw)	21.647
Predicted octanol/water partition coefficient (QPlogPo/w)	3.446
Predicted aqueous solubility (QPlogS)	-5.41
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.715
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.345
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9.419
Predicted brain/blood partition coefficient (QPlogBB)	-2.379
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4.064
Predicted skin permeability, log Kp (QPlogKp)	-5.312
PM3 calculated ionization potential (IP(ev))	9.347
PM3 calculated electron affinity (EA(eV))	-0.624
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.367
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	38.638
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)	164.548
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
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
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