Compound ID	CDAMM00952
Common name	7-acetyl-9-curassavoylheliotridine
IUPAC name	(7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate
Molecular formula	C₁₈H₂₉NO₆

Experimental data

Retention time	10.71
Adduct	[M+H]+
Actual mz	356.203
Theoretical mz	356.206
Error	8.92
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2708

Identifiers and class information

Class
Inchi key	NRKGCBYQDMTQRF-DLFJVTDKSA-N
Smiles	O=C(OC1CCN2CC=C(COC(=O)C(O)(C(O)C)C(C)CC)C21)C
Superclass	Alkaloids and derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162817413
PlantCyc ID
UNPD ID
Coconut ID	CNP0075418
LipidMAPS ID
NANPDB ID	NANPDB_893

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	9
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	355.43
Computed dipole moment(dipole)	1.297
Total solvent accessible surface area (SASA)	591.45
Hydrophobic component of SASA (FOSA)	445.616
Hydrophilic component of SASA (FISA)	106.229
Pie component of the SASA (PISA)	39.604
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1128.34
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	7.45
Free energy of solvation of dipole (dip^2/V)	0.0014916
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0125962
Globularity descriptor (glob)	0.886216
Predicted polarizability in cubic angstroms (QPpolrz)	33.601
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.058
Predicted octanol/gas partition coefficient (QPlogPoct)	16.037
Predicted water/gas partition coefficient (QPlogPw)	8.952
Predicted octanol/water partition coefficient (QPlogPo/w)	2.071
Predicted aqueous solubility (QPlogS)	-1.697
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.581
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.288
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	242.9
Predicted brain/blood partition coefficient (QPlogBB)	-0.482
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	118.563
Predicted skin permeability, log Kp (QPlogKp)	-4.536
PM3 calculated ionization potential (IP(ev))	9.415
PM3 calculated electron affinity (EA(eV))	-0.376
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.12
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	81.768
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)	105.023
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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