Compound ID	CDAMM02035
Common name	Betavulgaroside VIII
IUPAC name	6-[[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid
Molecular formula	C₄₆H₆₈O₂₀

Experimental data

Retention time	16.65
Adduct	[M+Na]+
Actual mz	963.419
Theoretical mz	963.419
Error	0.12
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6606

Identifiers and class information

Inchi key	JFNPDXITRQKPBX-UHFFFAOYNA-N
Smiles	O=C(O)COC(OC1C(O)C(OC(C(=O)O)C1O)OC2CCC3(C)C4CC=C5C6CC(=C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(=O)O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0034816
KNApSAcK ID
FooDB ID	FDB013374
DrugBank ID
ChEBI ID
Pubchem Compound ID	85229710
PlantCyc ID
UNPD ID
Coconut ID	CNP0003053
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	13
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	3
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	20
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	941.031
Computed dipole moment(dipole)	6.429
Total solvent accessible surface area (SASA)	1013.32
Hydrophobic component of SASA (FOSA)	574.02
Hydrophilic component of SASA (FISA)	397.055
Pie component of the SASA (PISA)	42.246
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2328.31
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	27.4
Free energy of solvation of dipole (dip^2/V)	0.0177534
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0811194
Globularity descriptor (glob)	0.838388
Predicted polarizability in cubic angstroms (QPpolrz)	74.586
Predicted hexadecane/gas partition coefficient (QPlogPC16)	23.701
Predicted octanol/gas partition coefficient (QPlogPoct)	54.586
Predicted water/gas partition coefficient (QPlogPw)	40.904
Predicted octanol/water partition coefficient (QPlogPo/w)	0.889
Predicted aqueous solubility (QPlogS)	-2.311
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.796
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	1.074
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.028
Predicted brain/blood partition coefficient (QPlogBB)	-4.408
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.012
Predicted skin permeability, log Kp (QPlogKp)	-6.768
PM3 calculated ionization potential (IP(ev))	9.691
PM3 calculated electron affinity (EA(eV))	0.037
Number of likely metabolic reactions (#metab)	13
Prediction of binding to human serum albumin (QPlogKhsa)	-1.429
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)	335.801
Number of nitrogen and oxygen atoms (#NandO)	20
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
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