Compound ID	CDAMM02899
Common name	Methyl camaralate
IUPAC name	methyl 10-acetyloxy-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylate
Molecular formula	C₃₃H₅₀O₆

Experimental data

Retention time	4.58
Adduct	[M+H]+
Actual mz	543.371
Theoretical mz	543.368
Error	5.75
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6414

Identifiers and class information

Inchi key	DHSOUUBJZSEFHJ-UBKDQQDNNA-N
Smiles	O=C(OC1CC(C)C(C)C2C3=CCC4C(C)(CCC5C(C)(C)C6(O)OCC45CC6)C3(C)CCC12C(=O)OC)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00032015
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163097097
PlantCyc ID
UNPD ID
Coconut ID	CNP0418245
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	3
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	542.754
Computed dipole moment(dipole)	6.583
Total solvent accessible surface area (SASA)	779.46
Hydrophobic component of SASA (FOSA)	669.469
Hydrophilic component of SASA (FISA)	97.204
Pie component of the SASA (PISA)	12.788
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1596.46
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.5
Free energy of solvation of dipole (dip^2/V)	0.0271452
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0070562
Globularity descriptor (glob)	0.847505
Predicted polarizability in cubic angstroms (QPpolrz)	55.932
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.804
Predicted octanol/gas partition coefficient (QPlogPoct)	23.344
Predicted water/gas partition coefficient (QPlogPw)	8.564
Predicted octanol/water partition coefficient (QPlogPo/w)	6.387
Predicted aqueous solubility (QPlogS)	-7.924
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.169
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.061
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1186.09
Predicted brain/blood partition coefficient (QPlogBB)	-0.52
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	594.926
Predicted skin permeability, log Kp (QPlogKp)	-2.978
PM3 calculated ionization potential (IP(ev))	9.568
PM3 calculated electron affinity (EA(eV))	-0.881
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	1.775
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	93.448
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)	90.947
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction and SEA
P17706	PTPN2	T-cell protein-tyrosine phosphatase	T49156	SEA
P13726	F3	Coagulation factor VII/tissue factor	T72702	SEA
P04035	HMGCR	HMG-CoA reductase	T53585	SwissTargetPrediction

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
T72702	DI0075	Cervical cancer	[ICD-11: 2C77]	P13726	F3
T53585	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P04035	HMGCR
T53585	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P04035	HMGCR
T53585	DI0128	Dyslipidemia	[ICD-11: 5C80-5C81]	P04035	HMGCR
T53585	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P04035	HMGCR
T53585	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P04035	HMGCR
T53585	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P04035	HMGCR
T53585	DI0324	Pain	[ICD-11: MG30-MG3Z]	P04035	HMGCR