Compound ID	CDAMM01624
Common name	Brachystemidine D
IUPAC name	[2-(2-hydroxy-5-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate
Molecular formula	C₁₄H₁₆N₂O₅

Experimental data

Retention time	5.78
Adduct	[M+H]+
Actual mz	293.111
Theoretical mz	293.113
Error	9.13
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1414

Identifiers and class information

Inchi key	DBJBAGUZUMGDCA-UHFFFAOYNA-N
Smiles	O=C(OCC1=CCOC1N2C(=O)CCC2O)C3=CC=CN3
Superclass	Organoheterocyclic compounds
Class	Pyrroles

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00045697
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:69773
Pubchem Compound ID	73820776
PlantCyc ID
UNPD ID	UNPD175035
Coconut ID	CNP0109216
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	1
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	292.291
Computed dipole moment(dipole)	5.134
Total solvent accessible surface area (SASA)	515.736
Hydrophobic component of SASA (FOSA)	207.487
Hydrophilic component of SASA (FISA)	144.027
Pie component of the SASA (PISA)	164.222
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	904.705
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	8.4
Free energy of solvation of dipole (dip^2/V)	0.0291304
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0230339
Globularity descriptor (glob)	0.877154
Predicted polarizability in cubic angstroms (QPpolrz)	29.052
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.325
Predicted octanol/gas partition coefficient (QPlogPoct)	17.24
Predicted water/gas partition coefficient (QPlogPw)	14.898
Predicted octanol/water partition coefficient (QPlogPo/w)	0.098
Predicted aqueous solubility (QPlogS)	-1.76
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.904
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.929
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	292.832
Predicted brain/blood partition coefficient (QPlogBB)	-0.926
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	197.027
Predicted skin permeability, log Kp (QPlogKp)	-3.211
PM3 calculated ionization potential (IP(ev))	9.26
PM3 calculated electron affinity (EA(eV))	-0.1
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.865
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	71.67
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	20.537
Van der Waals surface area (PSA)	109.295
Number of nitrogen and oxygen atoms (#NandO)	7
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