Compound ID	CDAMM01813
Common name	Bugbanoside E
IUPAC name	[15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-(3,4,5-trihydroxyoxan-2-yl)oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
Molecular formula	C₃₇H₅₄O₁₀

Experimental data

Retention time	13.54
Adduct	[M+H]+
Actual mz	659.382
Theoretical mz	659.379
Error	3.52
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4815

Identifiers and class information

Inchi key	UDOJTOJMVPPABO-DQLODTMXNA-N
Smiles	O=C(OC1CC23C(=CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC43C2)C6(C)CC(=O)C(C(C)CC(=O)C7OC7(C)C)C16C)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00032788
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162968484
PlantCyc ID
UNPD ID	UNPD110104
Coconut ID	CNP0239972
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)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	10
Number of reactive functional groups (#rtvFG)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	658.828
Computed dipole moment(dipole)	11.114
Total solvent accessible surface area (SASA)	952.015
Hydrophobic component of SASA (FOSA)	753.968
Hydrophilic component of SASA (FISA)	184.059
Pie component of the SASA (PISA)	13.989
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1943.73
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	16.5
Free energy of solvation of dipole (dip^2/V)	0.0635433
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0300193
Globularity descriptor (glob)	0.791186
Predicted polarizability in cubic angstroms (QPpolrz)	65.347
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.132
Predicted octanol/gas partition coefficient (QPlogPoct)	36.077
Predicted water/gas partition coefficient (QPlogPw)	21.798
Predicted octanol/water partition coefficient (QPlogPo/w)	3.115
Predicted aqueous solubility (QPlogS)	-5.786
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.691
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.978
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	178.02
Predicted brain/blood partition coefficient (QPlogBB)	-1.999
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	76.594
Predicted skin permeability, log Kp (QPlogKp)	-3.902
PM3 calculated ionization potential (IP(ev))	9.505
PM3 calculated electron affinity (EA(eV))	-0.728
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.17
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	72.505
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)	167.097
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names