Compound ID	CDAMM01973
Common name	Veatchine
IUPAC name	12-methyl-6-methylidene-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-ol
Molecular formula	C₂₂H₃₃NO₂

Experimental data

Retention time	0.57
Adduct	[M+Na]+
Actual mz	366.238
Theoretical mz	366.24
Error	4.69
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5941

Identifiers and class information

Inchi key	MGAZMNWJFPAAIU-VGBRFMBWNA-N
Smiles	OC1C(=C)C2CCC3C1(CCC4C5(C)CN6CCOC6C43CCC5)C2
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00001672
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:9938
Pubchem Compound ID	494227
PlantCyc ID
UNPD ID	UNPD122059
Coconut ID	CNP0178468
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	343.508
Computed dipole moment(dipole)	1.466
Total solvent accessible surface area (SASA)	557.48
Hydrophobic component of SASA (FOSA)	495.282
Hydrophilic component of SASA (FISA)	33.424
Pie component of the SASA (PISA)	28.774
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1070.42
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.4
Free energy of solvation of dipole (dip^2/V)	0.0020085
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0096864
Globularity descriptor (glob)	0.907763
Predicted polarizability in cubic angstroms (QPpolrz)	36.317
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.038
Predicted octanol/gas partition coefficient (QPlogPoct)	15.821
Predicted water/gas partition coefficient (QPlogPw)	8.047
Predicted octanol/water partition coefficient (QPlogPo/w)	3.054
Predicted aqueous solubility (QPlogS)	-3.138
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.082
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.888
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1190.8
Predicted brain/blood partition coefficient (QPlogBB)	0.631
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	661.002
Predicted skin permeability, log Kp (QPlogKp)	-4.001
PM3 calculated ionization potential (IP(ev))	9.339
PM3 calculated electron affinity (EA(eV))	-1
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.474
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)	28.386
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names