Compound ID	CDAMM02760
Common name	Majusine B
IUPAC name	14-ethyl-6,21-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol
Molecular formula	C₂₄H₃₇NO₆

Experimental data

Retention time	13.56
Adduct	[M+H]+
Actual mz	436.267
Theoretical mz	436.269
Error	4.53
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.034

Identifiers and class information

Inchi key	MZXUDTSYASXIOP-PPFMKJJHNA-N
Smiles	OC1CCC2(C)CN(CC)C3C45OCOC65CC(OC)C7CC(C6C7O)C13C2C4OC
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00047306
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74429990
PlantCyc ID
UNPD ID	UNPD188431
Coconut ID	CNP0215862
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)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	435.559
Computed dipole moment(dipole)	3.328
Total solvent accessible surface area (SASA)	618.963
Hydrophobic component of SASA (FOSA)	550.743
Hydrophilic component of SASA (FISA)	68.22
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1230.85
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	10.3
Free energy of solvation of dipole (dip^2/V)	0.0089964
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0235335
Globularity descriptor (glob)	0.897369
Predicted polarizability in cubic angstroms (QPpolrz)	39.894
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.661
Predicted octanol/gas partition coefficient (QPlogPoct)	21.301
Predicted water/gas partition coefficient (QPlogPw)	13.644
Predicted octanol/water partition coefficient (QPlogPo/w)	1.754
Predicted aqueous solubility (QPlogS)	-2.069
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.993
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.919
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	557.014
Predicted brain/blood partition coefficient (QPlogBB)	0.096
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	290.764
Predicted skin permeability, log Kp (QPlogKp)	-4.359
PM3 calculated ionization potential (IP(ev))	8.823
PM3 calculated electron affinity (EA(eV))	-1.972
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.125
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	86.362
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)	65.672
Number of nitrogen and oxygen atoms (#NandO)	7
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
O43451	MGAM	Maltase-glucoamylase	T92777	SwissTargetPrediction
P27487	DPP4	Dipeptidyl peptidase IV	T31391	SwissTargetPrediction
P00491	PNP	Purine nucleoside phosphorylase	T78198	SwissTargetPrediction
P35372	OPRM1	Mu opioid receptor	T47768	SwissTargetPrediction
P56817	BACE1	Beta-secretase 1	T79031	SwissTargetPrediction
P08172	CHRM2	Muscarinic acetylcholine receptor M2	T46185	SwissTargetPrediction
P41143	OPRD1	Delta opioid receptor	T58992	SwissTargetPrediction
P04062	GBA	Beta-glucocerebrosidase	T84173	SwissTargetPrediction
Q13126	MTAP	S-methyl-5-thioadenosine phosphorylase	T40787	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
T92777	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	O43451	MGAM
T92777	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	O43451	MGAM
T31391	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P27487	DPP4
T31391	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P27487	DPP4
T78198	DI0120	Diabetes mellitus	[ICD-11: 5A10]	P00491	PNP
T78198	DI0167	Gout	[ICD-11: FA25]	P00491	PNP
T78198	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P00491	PNP
T78198	DI0283	Mycosis fungoides	[ICD-11: 2B01]	P00491	PNP
T78198	DI0351	Psoriasis	[ICD-11: EA90]	P00491	PNP
T47768	DI0013	Acute pain	[ICD-11: MG31]	P35372	OPRM1
T47768	DI0059	Bowel habit change	[ICD-11: ME05]	P35372	OPRM1
T47768	DI0087	Chronic pain	[ICD-11: MG30]	P35372	OPRM1
T47768	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P35372	OPRM1
T47768	DI0105	Cough	[ICD-11: MD12]	P35372	OPRM1
T47768	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P35372	OPRM1
T47768	DI0124	Digestive system disease	[ICD-11: DE2Z]	P35372	OPRM1
T47768	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P35372	OPRM1
T47768	DI0228	Large intestine motility disorder	[ICD-11: DB32]	P35372	OPRM1
T47768	DI0317	Opioid use disorder	[ICD-11: 6C43]	P35372	OPRM1
T47768	DI0324	Pain	[ICD-11: MG30-MG3Z]	P35372	OPRM1
T47768	DI0349	Pruritus	[ICD-11: EC90]	P35372	OPRM1
T47768	DI0374	Sensation disturbance	[ICD-11: MB40]	P35372	OPRM1
T79031	DI0025	Alzheimer disease	[ICD-11: 8A20]	P56817	BACE1
T46185	DI0037	Asthma	[ICD-11: CA23]	P08172	CHRM2
T46185	DI0166	Glaucoma	[ICD-11: 9C61]	P08172	CHRM2
T46185	DI0278	Muscle disorder	[ICD-11: FB32-FB3Z]	P08172	CHRM2
T46185	DI0333	Peptic ulcer	[ICD-11: DA61]	P08172	CHRM2
T46185	DI0362	Respiratory system disease	[ICD-11: CB40-CB7Z]	P08172	CHRM2
T46185	DI0371	Sebaceous gland disorder	[ICD-11: ED91]	P08172	CHRM2
T58992	DI0059	Bowel habit change	[ICD-11: ME05]	P41143	OPRD1
T58992	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P41143	OPRD1
T58992	DI0324	Pain	[ICD-11: MG30-MG3Z]	P41143	OPRD1
T84173	DI0257	Metabolic disorder	[ICD-11: 5C50-5D2Z]	P04062	GBA
T40787	DI0275	Multiple sclerosis	[ICD-11: 8A40]	Q13126	MTAP