Compound ID	CDAMM01085
Common name	Methyl dioxindole-3-acetate
IUPAC name	methyl 2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetate
Molecular formula	C₁₁H₁₁NO₄

Experimental data

Retention time	10.66
Adduct	[M+NH4]+
Actual mz	239.103
Theoretical mz	239.103
Error	1.16
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5193

Identifiers and class information

Inchi key	BHWUWPHGCCRYBU-UHFFFAOYNA-N
Smiles	O=C(OC)CC1(O)C(=O)NC=2C=CC=CC21
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID	HMDB0038991
KNApSAcK ID	C00041665
FooDB ID	FDB018479
DrugBank ID
ChEBI ID
Pubchem Compound ID	14033762
PlantCyc ID
UNPD ID	UNPD114833
Coconut ID	CNP0330531
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)	0
Number of rotatable bonds (#rotor)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	221.212
Computed dipole moment(dipole)	3.987
Total solvent accessible surface area (SASA)	438.796
Hydrophobic component of SASA (FOSA)	128.082
Hydrophilic component of SASA (FISA)	152.243
Pie component of the SASA (PISA)	158.471
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	723.372
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4.25
Free energy of solvation of dipole (dip^2/V)	0.0219786
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0096856
Globularity descriptor (glob)	0.888132
Predicted polarizability in cubic angstroms (QPpolrz)	22.382
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.381
Predicted octanol/gas partition coefficient (QPlogPoct)	11.169
Predicted water/gas partition coefficient (QPlogPw)	7.878
Predicted octanol/water partition coefficient (QPlogPo/w)	1.206
Predicted aqueous solubility (QPlogS)	-2.385
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.539
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.098
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	356.599
Predicted brain/blood partition coefficient (QPlogBB)	-0.904
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	162.296
Predicted skin permeability, log Kp (QPlogKp)	-3.479
PM3 calculated ionization potential (IP(ev))	9.064
PM3 calculated electron affinity (EA(eV))	0.332
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.311
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	79.688
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)	96.519
Number of nitrogen and oxygen atoms (#NandO)	5
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
P34969	HTR7	Serotonin 7 (5-HT7) receptor	T79062	SEA
O60885	BRD4	Bromodomain-containing protein 4	T00407	SEA
P08575	PTPRC	Leukocyte common antigen	T43115	SEA
P41146	OPRL1	Nociceptin receptor	T52921	SEA
Q15119	PDK2	Pyruvate dehydrogenase kinase isoform 2	T17967	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA
Q9NYN9	PTPN13	FAP-1 messenger RNA	T09672	SEA
Q16198	EWS-Fli1	EWS-FLI1 fusion gene mRNA	T79051	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
T43115	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P08575	PTPRC
T43115	DI0414	Transplanted organ/tissue	[ICD-11: QB63]	P08575	PTPRC
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
T17967	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	Q15119	PDK2
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1
T79051	DI0138	Ewing sarcoma	[ICD-11: 2B52]	Q16198	EWS-Fli1