Compound ID	CDAMM00698
Common name	Acetylfawcettiine
IUPAC name	(14-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate
Molecular formula	C₂₀H₃₁NO₄

Experimental data

Retention time	15.56
Adduct	[M+H]+
Actual mz	350.232
Theoretical mz	350.232
Error	0.5
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0951

Identifiers and class information

Inchi key	DTMAAKPCEFYPNL-GXIWILSRNA-N
Smiles	O=C(OC1CC2C(OC(=O)C)C(C)CC34N(CCCC13)CCCC24)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Piper retrofractum Vahl

External sources

HMDB ID
KNApSAcK ID	C00025374
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	75171158
PlantCyc ID
UNPD ID	UNPD63409
Coconut ID	CNP0283831
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	2
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	349.469
Computed dipole moment(dipole)	5.001
Total solvent accessible surface area (SASA)	616.431
Hydrophobic component of SASA (FOSA)	532.964
Hydrophilic component of SASA (FISA)	83.467
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1140.16
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.0219361
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.85623
Predicted polarizability in cubic angstroms (QPpolrz)	38.191
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.424
Predicted octanol/gas partition coefficient (QPlogPoct)	15.106
Predicted water/gas partition coefficient (QPlogPw)	6.254
Predicted octanol/water partition coefficient (QPlogPo/w)	3.194
Predicted aqueous solubility (QPlogS)	-3.735
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.114
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.585
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	399.286
Predicted brain/blood partition coefficient (QPlogBB)	0.082
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	202.892
Predicted skin permeability, log Kp (QPlogKp)	-4.928
PM3 calculated ionization potential (IP(ev))	9.078
PM3 calculated electron affinity (EA(eV))	-0.984
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	0.505
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	92.204
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)	74.586
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
P11229	CHRM1	Muscarinic acetylcholine receptor M1	T28893	SwissTargetPrediction
P20309	CHRM3	Muscarinic acetylcholine receptor M3	T67684	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T28893	DI0001	Abdominal pelvic pain	[ICD-11: MD81]	P11229	CHRM1
T28893	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P11229	CHRM1
T28893	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P11229	CHRM1
T28893	DI0129	Dystonic disorder	[ICD-11: 8A02]	P11229	CHRM1
T28893	DI0154	Functional bladder disorder	[ICD-11: GC50]	P11229	CHRM1
T28893	DI0157	Gastric ulcer	[ICD-11: DA60]	P11229	CHRM1
T28893	DI0166	Glaucoma	[ICD-11: 9C61]	P11229	CHRM1
T28893	DI0186	Hyperhidrosis	[ICD-11: EE00]	P11229	CHRM1
T28893	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P11229	CHRM1
T28893	DI0331	Parkinsonism	[ICD-11: 8A00]	P11229	CHRM1
T28893	DI0333	Peptic ulcer	[ICD-11: DA61]	P11229	CHRM1
T28893	DI0371	Sebaceous gland disorder	[ICD-11: ED91]	P11229	CHRM1
T67684	DI0037	Asthma	[ICD-11: CA23]	P20309	CHRM3
T67684	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P20309	CHRM3
T67684	DI0154	Functional bladder disorder	[ICD-11: GC50]	P20309	CHRM3
T67684	DI0166	Glaucoma	[ICD-11: 9C61]	P20309	CHRM3
T67684	DI0293	Nausea/vomiting	[ICD-11: MD90]	P20309	CHRM3
T67684	DI0333	Peptic ulcer	[ICD-11: DA61]	P20309	CHRM3
T67684	DI0362	Respiratory system disease	[ICD-11: CB40-CB7Z]	P20309	CHRM3
T67684	DI0371	Sebaceous gland disorder	[ICD-11: ED91]	P20309	CHRM3
T67684	DI0382	Sjogren syndrome	[ICD-11: 4A43]	P20309	CHRM3
T67684	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	P20309	CHRM3