Compound ID	CDAMM00743
Common name	Galanthindole
IUPAC name	[6-(1-methylindol-7-yl)-1,3-benzodioxol-5-yl]methanol
Molecular formula	C₁₇H₁₅NO₃

Experimental data

Retention time	7.11
Adduct	[M+H]+
Actual mz	282.112
Theoretical mz	282.112
Error	2.75
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8448

Identifiers and class information

Inchi key	YMAGZXPVILPRAP-UHFFFAOYSA-N
Smiles	OCC1=CC=2OCOC2C=C1C3=CC=CC=4C=CN(C43)C
Superclass	Alkaloids and derivatives
Class	Amaryllidaceae alkaloids

Plant source

Piper retrofractum Vahl

External sources

HMDB ID
KNApSAcK ID	C00026714
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	71369229
PlantCyc ID
UNPD ID	UNPD133500
Coconut ID	CNP0226385
LipidMAPS ID
NANPDB ID	NANPDB_4698

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)	281.31
Computed dipole moment(dipole)	3.821
Total solvent accessible surface area (SASA)	466.397
Hydrophobic component of SASA (FOSA)	154.769
Hydrophilic component of SASA (FISA)	44.069
Pie component of the SASA (PISA)	267.559
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	847.347
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.2
Free energy of solvation of dipole (dip^2/V)	0.017228
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0068611
Globularity descriptor (glob)	0.928504
Predicted polarizability in cubic angstroms (QPpolrz)	28.386
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.899
Predicted octanol/gas partition coefficient (QPlogPoct)	12.409
Predicted water/gas partition coefficient (QPlogPw)	6.916
Predicted octanol/water partition coefficient (QPlogPo/w)	3.278
Predicted aqueous solubility (QPlogS)	-3.176
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.65
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.965
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3784.41
Predicted brain/blood partition coefficient (QPlogBB)	0.042
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2084.96
Predicted skin permeability, log Kp (QPlogKp)	-1.101
PM3 calculated ionization potential (IP(ev))	8.179
PM3 calculated electron affinity (EA(eV))	0.007
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	0.207
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
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)	43.411
Number of nitrogen and oxygen atoms (#NandO)	4
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names