Compound ID	CDAMM01713
Common name	Bryonioside E
IUPAC name	17-[3,5-dihydroxy-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Molecular formula	C₃₆H₆₀O₁₀

Experimental data

Retention time	14.08
Adduct	[M+H]+
Actual mz	653.429
Theoretical mz	653.426
Error	3.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9287

Identifiers and class information

Inchi key	XNVPZHUWJCSREL-FCJHLEICNA-N
Smiles	O=C1CC2(C)C(CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C13C)C(C)C(O)CC(O)C(OC5OC(CO)C(O)C(O)C5O)(C)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	C00045246
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85105330
PlantCyc ID
UNPD ID	UNPD177159
Coconut ID	CNP0183007
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	-2
Molecular weight (mol_MW)	652.864
Computed dipole moment(dipole)	6.136
Total solvent accessible surface area (SASA)	938.677
Hydrophobic component of SASA (FOSA)	689.266
Hydrophilic component of SASA (FISA)	234.511
Pie component of the SASA (PISA)	14.9
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1916.27
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	16.35
Free energy of solvation of dipole (dip^2/V)	0.0196462
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0460841
Globularity descriptor (glob)	0.794854
Predicted polarizability in cubic angstroms (QPpolrz)	61.046
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.138
Predicted octanol/gas partition coefficient (QPlogPoct)	39.796
Predicted water/gas partition coefficient (QPlogPw)	26.723
Predicted octanol/water partition coefficient (QPlogPo/w)	2.174
Predicted aqueous solubility (QPlogS)	-4.798
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.685
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.923
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	59.161
Predicted brain/blood partition coefficient (QPlogBB)	-2.815
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	23.284
Predicted skin permeability, log Kp (QPlogKp)	-4.349
PM3 calculated ionization potential (IP(ev))	9.526
PM3 calculated electron affinity (EA(eV))	-0.84
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-0.124
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	45.473
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)	175.78
Number of nitrogen and oxygen atoms (#NandO)	10
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names