Compound ID	CDAMM01283
Common name	3-Benzoyloxy-11-oxo-12-ursen-28-oic acid
IUPAC name	10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid
Molecular formula	C₃₇H₅₀O₅

Experimental data

Retention time	0.41
Adduct	[M+Na]+
Actual mz	597.36
Theoretical mz	597.355
Error	7.84
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3565

Identifiers and class information

Inchi key	RGCBYGZECVEZKC-UHFFFAOYNA-N
Smiles	O=C(OC1CCC2(C)C3C(=O)C=C4C5C(C)C(C)CCC5(C(=O)O)CCC4(C)C3(C)CCC2C1(C)C)C=6C=CC=CC6
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0032894
KNApSAcK ID
FooDB ID	FDB010876
DrugBank ID
ChEBI ID
Pubchem Compound ID	131751344
PlantCyc ID
UNPD ID
Coconut ID	CNP0003161
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)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	574.799
Computed dipole moment(dipole)	5.004
Total solvent accessible surface area (SASA)	834.537
Hydrophobic component of SASA (FOSA)	521.781
Hydrophilic component of SASA (FISA)	125.302
Pie component of the SASA (PISA)	187.454
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1709.21
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6
Free energy of solvation of dipole (dip^2/V)	0.0146511
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0071896
Globularity descriptor (glob)	0.828419
Predicted polarizability in cubic angstroms (QPpolrz)	62.113
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.25
Predicted octanol/gas partition coefficient (QPlogPoct)	25.999
Predicted water/gas partition coefficient (QPlogPw)	10.568
Predicted octanol/water partition coefficient (QPlogPo/w)	7.411
Predicted aqueous solubility (QPlogS)	-8.719
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.994
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.395
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	162.652
Predicted brain/blood partition coefficient (QPlogBB)	-0.835
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	88.359
Predicted skin permeability, log Kp (QPlogKp)	-2.88
PM3 calculated ionization potential (IP(ev))	9.98
PM3 calculated electron affinity (EA(eV))	0.492
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	1.813
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	83.999
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)	95.873
Number of nitrogen and oxygen atoms (#NandO)	5
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
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	SwissTargetPrediction and SEA
Q8TDU6	GPBAR1	G-protein coupled bile acid receptor 1	T86273	SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
P13726	F3	Coagulation factor VII/tissue factor	T72702	SEA
P08183	ABCB1	P-glycoprotein 1	T25258	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
T86273	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	Q8TDU6	GPBAR1
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T72702	DI0075	Cervical cancer	[ICD-11: 2C77]	P13726	F3
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1