Compound ID	CDAMM01328
Common name	(-)-Floridine
IUPAC name	2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-(1-acetyloxyethyl)-2,3-dihydroxy-3-methylbutanoate
Molecular formula	C₁₇H₂₉NO₆

Experimental data

Retention time	11.14
Adduct	[M+Na]+
Actual mz	366.186
Theoretical mz	366.188
Error	5.78
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6141

Identifiers and class information

Inchi key	RNJSRENMQILLRT-ABJKBEJCNA-N
Smiles	O=C(OC(C)C(O)(C(=O)OCC1CCN2CCCC21)C(O)(C)C)C
Superclass	Organoheterocyclic compounds
Class	Pyrrolizidines

Plant source

Cinnamomum verum J. Presl

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00026192
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162997730
PlantCyc ID
UNPD ID	UNPD182360
Coconut ID	CNP0271244
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	343.419
Computed dipole moment(dipole)	4.004
Total solvent accessible surface area (SASA)	644.39
Hydrophobic component of SASA (FOSA)	535.271
Hydrophilic component of SASA (FISA)	109.12
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1166.43
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.5
Free energy of solvation of dipole (dip^2/V)	0.013746
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0100871
Globularity descriptor (glob)	0.831616
Predicted polarizability in cubic angstroms (QPpolrz)	35.39
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.048
Predicted octanol/gas partition coefficient (QPlogPoct)	16.121
Predicted water/gas partition coefficient (QPlogPw)	8.114
Predicted octanol/water partition coefficient (QPlogPo/w)	2.605
Predicted aqueous solubility (QPlogS)	-3.11
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.587
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.983
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	228.044
Predicted brain/blood partition coefficient (QPlogBB)	-0.572
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	110.745
Predicted skin permeability, log Kp (QPlogKp)	-4.825
PM3 calculated ionization potential (IP(ev))	9.18
PM3 calculated electron affinity (EA(eV))	-1.037
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.179
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	84.401
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)	101.788
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