Compound ID	CDAMM01512
Common name	Arjunolic acid 3-glucoside
IUPAC name	11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular formula	C₃₆H₅₈O₁₀

Experimental data

Retention time	14.54
Adduct	[M+H]+
Actual mz	651.402
Theoretical mz	651.41
Error	13.17
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9221

Identifiers and class information

Inchi key	ZOUJKJNUAOXJGL-UHFFFAOYNA-N
Smiles	O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C(OC6OC(CO)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 tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0040941
KNApSAcK ID	C00029800
FooDB ID	FDB020785
DrugBank ID
ChEBI ID
Pubchem Compound ID	14031162
PlantCyc ID
UNPD ID	UNPD131177
Coconut ID	CNP0351554
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	11
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	650.848
Computed dipole moment(dipole)	7.827
Total solvent accessible surface area (SASA)	896.335
Hydrophobic component of SASA (FOSA)	601.63
Hydrophilic component of SASA (FISA)	278.265
Pie component of the SASA (PISA)	16.44
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1838.9
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	15.6
Free energy of solvation of dipole (dip^2/V)	0.0333153
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0460472
Globularity descriptor (glob)	0.809841
Predicted polarizability in cubic angstroms (QPpolrz)	60.533
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.682
Predicted octanol/gas partition coefficient (QPlogPoct)	39.795
Predicted water/gas partition coefficient (QPlogPw)	27.073
Predicted octanol/water partition coefficient (QPlogPo/w)	2.247
Predicted aqueous solubility (QPlogS)	-5.035
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.831
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.88
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	5.764
Predicted brain/blood partition coefficient (QPlogBB)	-2.928
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.39
Predicted skin permeability, log Kp (QPlogKp)	-5.534
PM3 calculated ionization potential (IP(ev))	9.818
PM3 calculated electron affinity (EA(eV))	-0.629
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.141
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	27.802
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)	184.858
Number of nitrogen and oxygen atoms (#NandO)	10
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
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
P17931	LGALS3	Galectin-3	T72038	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
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3