Compound ID	CDAMM01411
Common name	Petasitenine
IUPAC name	7-hydroxy-3\',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2\'-oxirane]-3,8,17-trione
Molecular formula	C₁₉H₂₇NO₇

Experimental data

Retention time	10.46
Adduct	[M+H]+
Actual mz	382.185
Theoretical mz	382.186
Error	2.55
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3572

Identifiers and class information

Inchi key	CZQLULNMKQAIQL-MIOLPEAINA-N
Smiles	O=C1OCC2=CCN(C)CCC(OC(=O)C3(OC3C)CC(C)C1(O)C)C2=O
Superclass	Organoheterocyclic compounds
Class	Azaspirodecane derivatives

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0030328
KNApSAcK ID	C00002105
FooDB ID	FDB002171
DrugBank ID
ChEBI ID	CHEBI:8031
Pubchem Compound ID	322283
PlantCyc ID
UNPD ID	UNPD106203
Coconut ID	CNP0290369
LipidMAPS ID
NANPDB ID	NANPDB_6359

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)	1
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	381.425
Computed dipole moment(dipole)	3.544
Total solvent accessible surface area (SASA)	594.352
Hydrophobic component of SASA (FOSA)	480.791
Hydrophilic component of SASA (FISA)	107.614
Pie component of the SASA (PISA)	5.946
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1134.77
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	10.75
Free energy of solvation of dipole (dip^2/V)	0.0110668
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0180869
Globularity descriptor (glob)	0.88524
Predicted polarizability in cubic angstroms (QPpolrz)	38.674
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.885
Predicted octanol/gas partition coefficient (QPlogPoct)	19.945
Predicted water/gas partition coefficient (QPlogPw)	13.755
Predicted octanol/water partition coefficient (QPlogPo/w)	0.701
Predicted aqueous solubility (QPlogS)	-1.876
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.977
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.143
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	235.665
Predicted brain/blood partition coefficient (QPlogBB)	-0.014
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	114.751
Predicted skin permeability, log Kp (QPlogKp)	-5.448
PM3 calculated ionization potential (IP(ev))	9.485
PM3 calculated electron affinity (EA(eV))	-0.108
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.406
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	73.508
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)	110.967
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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