Compound ID	CDAMM01761
Common name	3-Benzoyloxy-6-oxo-12-ursen-28-oic acid
IUPAC name	10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular formula	C₃₇H₅₀O₅

Experimental data

Retention time	11.35
Adduct	[M+H]+
Actual mz	575.379
Theoretical mz	575.373
Error	9.77
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.7084

Identifiers and class information

Inchi key	WTRSURIFLHBSLZ-UHFFFAOYNA-N
Smiles	O=C(OC1CCC2(C)C(C(=O)CC3(C)C2CC=C4C5C(C)C(C)CCC5(C(=O)O)CCC43C)C1(C)C)C=6C=CC=CC6
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0032840
KNApSAcK ID
FooDB ID	FDB010817
DrugBank ID
ChEBI ID
Pubchem Compound ID	131751331
PlantCyc ID
UNPD ID
Coconut ID	CNP0010777
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)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	574.799
Computed dipole moment(dipole)	9.334
Total solvent accessible surface area (SASA)	790.102
Hydrophobic component of SASA (FOSA)	512.14
Hydrophilic component of SASA (FISA)	103.476
Pie component of the SASA (PISA)	174.486
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1678.67
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6
Free energy of solvation of dipole (dip^2/V)	0.051901
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.007594
Globularity descriptor (glob)	0.864553
Predicted polarizability in cubic angstroms (QPpolrz)	60.766
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.601
Predicted octanol/gas partition coefficient (QPlogPoct)	26.064
Predicted water/gas partition coefficient (QPlogPw)	10.224
Predicted octanol/water partition coefficient (QPlogPo/w)	7.366
Predicted aqueous solubility (QPlogS)	-7.917
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.994
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.748
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	261.959
Predicted brain/blood partition coefficient (QPlogBB)	-0.54
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	147.9
Predicted skin permeability, log Kp (QPlogKp)	-2.524
PM3 calculated ionization potential (IP(ev))	9.765
PM3 calculated electron affinity (EA(eV))	0.214
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	1.742
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.437
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)	94.604
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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
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
P01100	FOS	Proto-oncogene c-Fos	T28025	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