Compound ID	CDAMM00408
Common name	Coerulescine
IUPAC name	(3R)-1'-methylspiro[1H-indole-3,3'-pyrrolidine]-2-one
Molecular formula	C₁₂H₁₄N₂O

Experimental data

Retention time	19.393
Adduct	[M+H]+
Actual mz	203.119
Theoretical mz	203.118
Error	5.96
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.43

Identifiers and class information

Inchi key	PNYGHERLKSFRMH-STGVRZAANA-N
Smiles	CN1CC[C@]2(C1)C3=CC=CC=C3NC2=O
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives

Plant source

Baliospermum solanifolium (Burm.) Suresh

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00026524
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	12297097
PlantCyc ID
UNPD ID	UNPD2559
Coconut ID
LipidMAPS ID
NANPDB ID

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)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	202.255
Computed dipole moment(dipole)	4.606
Total solvent accessible surface area (SASA)	428.755
Hydrophobic component of SASA (FOSA)	193.302
Hydrophilic component of SASA (FISA)	72.617
Pie component of the SASA (PISA)	162.837
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	711.973
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4.5
Free energy of solvation of dipole (dip^2/V)	0.0297969
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0104955
Globularity descriptor (glob)	0.899355
Predicted polarizability in cubic angstroms (QPpolrz)	23.894
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.821
Predicted octanol/gas partition coefficient (QPlogPoct)	11.677
Predicted water/gas partition coefficient (QPlogPw)	8.25
Predicted octanol/water partition coefficient (QPlogPo/w)	1.075
Predicted aqueous solubility (QPlogS)	-1.414
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.093
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.663
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	506.025
Predicted brain/blood partition coefficient (QPlogBB)	0.363
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	262.105
Predicted skin permeability, log Kp (QPlogKp)	-4.347
PM3 calculated ionization potential (IP(ev))	8.87
PM3 calculated electron affinity (EA(eV))	0.127
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.248
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	81.641
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)	46.4
Number of nitrogen and oxygen atoms (#NandO)	3
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
P34969	HTR7	Serotonin 7 (5-HT7) receptor	T79062	SEA
P41146	OPRL1	Nociceptin receptor	T52921	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T79062	DI0025	Alzheimer disease	[ICD-11: 8A20]	P34969	HTR7
T79062	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P34969	HTR7
T79062	DI0051	Bipolar disorder	[ICD-11: 6A60]	P34969	HTR7
T79062	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P34969	HTR7
T79062	DI0265	Mild neurocognitive disorder	[ICD-11: 6D71]	P34969	HTR7
T79062	DI0331	Parkinsonism	[ICD-11: 8A00]	P34969	HTR7
T79062	DI0370	Schizophrenia	[ICD-11: 6A20]	P34969	HTR7
T52921	DI0039	Atopic eczema	[ICD-11: EA80]	P41146	OPRL1
T52921	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P41146	OPRL1
T52921	DI0173	Headache	[ICD-11: 8A80-8A84]	P41146	OPRL1
T52921	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P41146	OPRL1