Compound ID	CDAMM02036
Common name	Pisumsaponin II
IUPAC name	5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-[(4-formyl-9-hydroxy-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]-3,4-dihydroxyoxane-2-carboxylic acid
Molecular formula	C₄₈H₇₆O₁₈

Experimental data

Retention time	16.67
Adduct	[M+Na]+
Actual mz	963.501
Theoretical mz	963.492
Error	9.11
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2058

Identifiers and class information

Inchi key	FZHTWPLZNXRSGR-UHFFFAOYNA-N
Smiles	O=CC1(C)C(OC2OC(C(=O)O)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CC(O)C8(C)CCC76C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0038317
KNApSAcK ID	C00033311
FooDB ID	FDB017650
DrugBank ID
ChEBI ID
Pubchem Compound ID	85229712
PlantCyc ID
UNPD ID	UNPD113575
Coconut ID	CNP0174868
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	14
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)	18
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	941.118
Computed dipole moment(dipole)	13.172
Total solvent accessible surface area (SASA)	1132.52
Hydrophobic component of SASA (FOSA)	731.198
Hydrophilic component of SASA (FISA)	385.705
Pie component of the SASA (PISA)	15.617
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2487.65
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	28.5
Free energy of solvation of dipole (dip^2/V)	0.0697455
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0754954
Globularity descriptor (glob)	0.783994
Predicted polarizability in cubic angstroms (QPpolrz)	81.993
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.369
Predicted octanol/gas partition coefficient (QPlogPoct)	58.205
Predicted water/gas partition coefficient (QPlogPw)	42.457
Predicted octanol/water partition coefficient (QPlogPo/w)	0.159
Predicted aqueous solubility (QPlogS)	-3.758
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.345
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.294
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.552
Predicted brain/blood partition coefficient (QPlogBB)	-4.705
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.189
Predicted skin permeability, log Kp (QPlogKp)	-6.845
PM3 calculated ionization potential (IP(ev))	9.286
PM3 calculated electron affinity (EA(eV))	-0.582
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-1.098
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	306.269
Number of nitrogen and oxygen atoms (#NandO)	18
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
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
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
P60568	IL2	Interleukin-2	T61698	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	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
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
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A