Compound ID	CDAMM02038
Common name	Lablaboside C
IUPAC name	6-[[8a-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Molecular formula	C₆₀H₉₆O₂₈

Experimental data

Retention time	14.39
Adduct	[M+2H]2+
Actual mz	633.31
Theoretical mz	633.312
Error	4.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3402

Identifiers and class information

Inchi key	BHKRIROTIBILJW-UHFFFAOYNA-N
Smiles	O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)CCC54C)C2(C)CO)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0032893
KNApSAcK ID
FooDB ID	FDB010875
DrugBank ID
ChEBI ID
Pubchem Compound ID	85238554
PlantCyc ID
UNPD ID	UNPD167922
Coconut ID	CNP0165295
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	18
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)	29
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	1265.4
Computed dipole moment(dipole)	3.177
Total solvent accessible surface area (SASA)	1330.36
Hydrophobic component of SASA (FOSA)	835.301
Hydrophilic component of SASA (FISA)	491.006
Pie component of the SASA (PISA)	4.05
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	3141.71
Number of hydrogen bond donors (donorHB)	15
Number of hydrogen bond acceptors (accptHB)	43.8
Free energy of solvation of dipole (dip^2/V)	0.0032127
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.127512
Globularity descriptor (glob)	0.779784
Predicted polarizability in cubic angstroms (QPpolrz)	100.995
Predicted hexadecane/gas partition coefficient (QPlogPC16)	32.334
Predicted octanol/gas partition coefficient (QPlogPoct)	81.494
Predicted water/gas partition coefficient (QPlogPw)	65.003
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.259
Predicted aqueous solubility (QPlogS)	-0.495
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.03
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.307
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.055
Predicted brain/blood partition coefficient (QPlogBB)	-6.568
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.016
Predicted skin permeability, log Kp (QPlogKp)	-7.77
PM3 calculated ionization potential (IP(ev))	9.43
PM3 calculated electron affinity (EA(eV))	-0.955
Number of likely metabolic reactions (#metab)	18
Prediction of binding to human serum albumin (QPlogKhsa)	-2.611
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)	423.714
Number of nitrogen and oxygen atoms (#NandO)	28
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
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
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A