Compound ID	CDAMM01238
Common name	Germerine
IUPAC name	[10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2-hydroxy-2-methylbutanoate
Molecular formula	C₃₇H₅₉NO₁₁

Experimental data

Retention time	11.14
Adduct	[M+NH4]+
Actual mz	711.444
Theoretical mz	711.443
Error	2.08
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5732

Identifiers and class information

Inchi key	JOBMMOBXVRRLOS-MMOQLLCENA-N
Smiles	O=C(OC1C(O)C2C(CN3CC(C)CCC3C2(O)C)C4CC56OC7(O)C(OC(=O)C(O)(C)CC)CCC6(C)C7CC(O)C5C14O)C(C)CC
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00028297
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	78410929
PlantCyc ID
UNPD ID	UNPD130398
Coconut ID	CNP0174835
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	1
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)	12
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	693.873
Computed dipole moment(dipole)	3.646
Total solvent accessible surface area (SASA)	957.171
Hydrophobic component of SASA (FOSA)	762.925
Hydrophilic component of SASA (FISA)	194.246
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1997.17
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	13.15
Free energy of solvation of dipole (dip^2/V)	0.0066575
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0336521
Globularity descriptor (glob)	0.801281
Predicted polarizability in cubic angstroms (QPpolrz)	66.067
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.121
Predicted octanol/gas partition coefficient (QPlogPoct)	38.153
Predicted water/gas partition coefficient (QPlogPw)	22.437
Predicted octanol/water partition coefficient (QPlogPo/w)	3.743
Predicted aqueous solubility (QPlogS)	-5.251
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.567
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.474
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	35.544
Predicted brain/blood partition coefficient (QPlogBB)	-1.778
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	14.852
Predicted skin permeability, log Kp (QPlogKp)	-6.01
PM3 calculated ionization potential (IP(ev))	8.822
PM3 calculated electron affinity (EA(eV))	-0.677
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.739
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	37.739
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)	176.506
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)	0

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