Compound ID	CDAMM01337
Common name	3beta,16beta-Diacetoxybetulinic acid
IUPAC name	6-(3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
Molecular formula	C₃₄H₅₂O₆

Experimental data

Retention time	14.7
Adduct	[M+H]+
Actual mz	557.387
Theoretical mz	557.383
Error	6.68
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6185

Identifiers and class information

Inchi key	SFKUEHZCBKPNEC-XRJCVPRLNA-N
Smiles	O=C(O)C(=CCCC(C)C1CC(OC(=O)C)C2(C3=C(CCC12C)C4(C)CCC(OC(=O)C)C(C)(C)C4CC3)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00034388
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163034803
PlantCyc ID
UNPD ID	UNPD197734
Coconut ID	CNP0414714
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)	7
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	556.781
Computed dipole moment(dipole)	8.51
Total solvent accessible surface area (SASA)	899.733
Hydrophobic component of SASA (FOSA)	703.301
Hydrophilic component of SASA (FISA)	186.588
Pie component of the SASA (PISA)	9.844
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1776.44
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6
Free energy of solvation of dipole (dip^2/V)	0.0407625
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0066686
Globularity descriptor (glob)	0.78841
Predicted polarizability in cubic angstroms (QPpolrz)	60.539
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.283
Predicted octanol/gas partition coefficient (QPlogPoct)	25.51
Predicted water/gas partition coefficient (QPlogPw)	9.051
Predicted octanol/water partition coefficient (QPlogPo/w)	7.194
Predicted aqueous solubility (QPlogS)	-9.251
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.22
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.195
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	42.667
Predicted brain/blood partition coefficient (QPlogBB)	-1.86
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	20.801
Predicted skin permeability, log Kp (QPlogKp)	-4.252
PM3 calculated ionization potential (IP(ev))	9.309
PM3 calculated electron affinity (EA(eV))	-0.05
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	1.816
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	72.329
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)	117.403
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
Q13526	PIN1	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	T16308	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16308	DI0238	Lung cancer	[ICD-11: 2C25]	Q13526	PIN1