Compound ID	CDAMM01014
Common name	(+)-Mahanimbine
IUPAC name	3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole
Molecular formula	C₂₃H₂₅NO

Experimental data

Retention time	0.41
Adduct	[M+H]+
Actual mz	332.202
Theoretical mz	332.201
Error	2.78
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4683

Identifiers and class information

Inchi key	HTNVFUBCWIYPJN-UHFFFAOYNA-N
Smiles	O1C=2C(C=CC1(C)CCC=C(C)C)=C3NC=4C=CC=CC4C3=CC2C
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0030318
KNApSAcK ID	C00001745
FooDB ID	FDB002159
DrugBank ID
ChEBI ID	CHEBI:6646
Pubchem Compound ID	167963
PlantCyc ID
UNPD ID	UNPD106187
Coconut ID	CNP0255114
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	331.457
Computed dipole moment(dipole)	2.245
Total solvent accessible surface area (SASA)	640.528
Hydrophobic component of SASA (FOSA)	342.789
Hydrophilic component of SASA (FISA)	18.07
Pie component of the SASA (PISA)	279.669
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1153.92
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	0.75
Free energy of solvation of dipole (dip^2/V)	0.0043685
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0011709
Globularity descriptor (glob)	0.830636
Predicted polarizability in cubic angstroms (QPpolrz)	40.77
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.26
Predicted octanol/gas partition coefficient (QPlogPoct)	14.934
Predicted water/gas partition coefficient (QPlogPw)	4.828
Predicted octanol/water partition coefficient (QPlogPo/w)	6.412
Predicted aqueous solubility (QPlogS)	-7.19
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.568
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.606
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	6676.35
Predicted brain/blood partition coefficient (QPlogBB)	0.208
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3851.05
Predicted skin permeability, log Kp (QPlogKp)	-0.579
PM3 calculated ionization potential (IP(ev))	8.049
PM3 calculated electron affinity (EA(eV))	0.402
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	1.506
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	18.638
Number of nitrogen and oxygen atoms (#NandO)	2
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P10599	TXN	Thioredoxin	T85616	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T85616	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P10599	TXN