Compound ID	CDAMM01994
Common name	Budmunchiamine C
IUPAC name	1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
Molecular formula	C₂₉H₆₀N₄O

Experimental data

Retention time	28.22
Adduct	[M+H]+
Actual mz	481.487
Theoretical mz	481.484
Error	6.28
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4805

Identifiers and class information

Inchi key	BQJBXNLTMGZMKS-UHFFFAOYNA-N
Smiles	O=C1NCCCN(C)CCCCN(C)CCCN(C)C(C1)CCCCCCCCCCCCC
Superclass	Phenylpropanoids and polyketides
Class	Macrolactams

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00027979
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	10412907
PlantCyc ID
UNPD ID	UNPD160511
Coconut ID	CNP0304997
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	3
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)	28
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	480.819
Computed dipole moment(dipole)	3.503
Total solvent accessible surface area (SASA)	958.86
Hydrophobic component of SASA (FOSA)	924.591
Hydrophilic component of SASA (FISA)	34.269
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1826.29
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	8.5
Free energy of solvation of dipole (dip^2/V)	0.006719
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0088647
Globularity descriptor (glob)	0.753569
Predicted polarizability in cubic angstroms (QPpolrz)	48.955
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.942
Predicted octanol/gas partition coefficient (QPlogPoct)	20.676
Predicted water/gas partition coefficient (QPlogPw)	6.796
Predicted octanol/water partition coefficient (QPlogPo/w)	4.72
Predicted aqueous solubility (QPlogS)	-1.813
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.784
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.324
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	58.529
Predicted brain/blood partition coefficient (QPlogBB)	-0.729
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	39.404
Predicted skin permeability, log Kp (QPlogKp)	-3.588
PM3 calculated ionization potential (IP(ev))	8.812
PM3 calculated electron affinity (EA(eV))	-1.341
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.335
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	86.214
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	11.841
Van der Waals surface area (PSA)	48.708
Number of nitrogen and oxygen atoms (#NandO)	5
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