Compound ID	CDAMM01208
Common name	Cussoracoside B
IUPAC name	[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Molecular formula	C₃₁H₄₈O₁₂

Experimental data

Retention time	0.3
Adduct	[M+NH4]+
Actual mz	630.343
Theoretical mz	630.349
Error	10.03
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7153

Identifiers and class information

Inchi key	PKBUZKXTOSRKKX-WOHDXFOZNA-N
Smiles	O=C(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)C3(C)CCCC4(C)C3CCC56CC(=C)C(C5)C(O)CC64
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00032867
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74021691
PlantCyc ID
UNPD ID	UNPD106154
Coconut ID	CNP0398325
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	13
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	612.713
Computed dipole moment(dipole)	5.585
Total solvent accessible surface area (SASA)	885.336
Hydrophobic component of SASA (FOSA)	574.633
Hydrophilic component of SASA (FISA)	286.057
Pie component of the SASA (PISA)	24.646
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1741.29
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	18.05
Free energy of solvation of dipole (dip^2/V)	0.0179165
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0539409
Globularity descriptor (glob)	0.790624
Predicted polarizability in cubic angstroms (QPpolrz)	55.42
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.13
Predicted octanol/gas partition coefficient (QPlogPoct)	38.946
Predicted water/gas partition coefficient (QPlogPw)	29.127
Predicted octanol/water partition coefficient (QPlogPo/w)	0.207
Predicted aqueous solubility (QPlogS)	-4.008
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.246
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.037
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	19.196
Predicted brain/blood partition coefficient (QPlogBB)	-3.271
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6.898
Predicted skin permeability, log Kp (QPlogKp)	-5.457
PM3 calculated ionization potential (IP(ev))	9.92
PM3 calculated electron affinity (EA(eV))	-0.844
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.661
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	12.252
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)	198.856
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’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