Compound ID	CDAMM01107
Common name	alpha-Amyrin palmitate
IUPAC name	(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate
Molecular formula	C₄₆H₈₀O₂

Experimental data

Retention time	25.92
Adduct	[M+H]+
Actual mz	665.62
Theoretical mz	665.623
Error	4.62
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7402

Identifiers and class information

Inchi key	BHPGRVQWTLDDQX-HMXXUSKHNA-N
Smiles	O=C(OC1CCC2(C)C3CC=C4C5C(C)C(C)CCC5(C)CCC4(C)C3(C)CCC2C1(C)C)CCCCCCCCCCCCCCC
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0036660
KNApSAcK ID	C00045220
FooDB ID	FDB015587
DrugBank ID
ChEBI ID
Pubchem Compound ID	15599867
PlantCyc ID
UNPD ID	UNPD79551
Coconut ID	CNP0319031
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	11
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)	15
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	665.137
Computed dipole moment(dipole)	3.254
Total solvent accessible surface area (SASA)	1192.75
Hydrophobic component of SASA (FOSA)	1154.54
Hydrophilic component of SASA (FISA)	38.082
Pie component of the SASA (PISA)	0.135
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2349.58
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0045068
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.716597
Predicted polarizability in cubic angstroms (QPpolrz)	78.246
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.942
Predicted octanol/gas partition coefficient (QPlogPoct)	26.36
Predicted water/gas partition coefficient (QPlogPw)	1.511
Predicted octanol/water partition coefficient (QPlogPo/w)	13.386
Predicted aqueous solubility (QPlogS)	-15.331
Conformation-independent predicted aqueous solubility (CIQPlogS)	-12.293
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.118
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4312.94
Predicted brain/blood partition coefficient (QPlogBB)	-0.835
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2401.4
Predicted skin permeability, log Kp (QPlogKp)	-0.781
PM3 calculated ionization potential (IP(ev))	9.272
PM3 calculated electron affinity (EA(eV))	-1.016
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	4.267
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	32.792
Number of nitrogen and oxygen atoms (#NandO)	2
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
O14684	PTGES	Prostaglandin E synthase	T02562	SwissTargetPrediction
P29350	PTPN6	Protein-tyrosine phosphatase 1C	T98264	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction and 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
Q13526	PIN1	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	T16308	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
P01100	FOS	Proto-oncogene c-Fos	T28025	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T02562	DI0025	Alzheimer disease	[ICD-11: 8A20]	O14684	PTGES
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
T16308	DI0238	Lung cancer	[ICD-11: 2C25]	Q13526	PIN1