Compound ID	CDAMM01465
Common name	Deoxycalyciphylline B
IUPAC name	6,18-dimethyl-5-oxa-16-azahexacyclo[14.5.1.01,6.07,15.010,14.019,22]docos-13-en-4-one
Molecular formula	C₂₂H₃₁NO₂

Experimental data

Retention time	11.4
Adduct	[M+H]+
Actual mz	342.243
Theoretical mz	342.242
Error	2.99
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2818

Identifiers and class information

Inchi key	NGQSEZXJVMCXSC-OJIIRSJHNA-N
Smiles	O=C1OC2(C)C3CCC4C(=CCC4)C3N5CC(C)C6CCC2(CC1)C56
Superclass	Organoheterocyclic compounds
Class	Quinolidines

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID	C00038986
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	5243215
PlantCyc ID
UNPD ID	UNPD114938
Coconut ID	CNP0193390
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	0
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	341.492
Computed dipole moment(dipole)	5.291
Total solvent accessible surface area (SASA)	574.34
Hydrophobic component of SASA (FOSA)	483.304
Hydrophilic component of SASA (FISA)	56.075
Pie component of the SASA (PISA)	34.961
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1086.36
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.0257674
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.88984
Predicted polarizability in cubic angstroms (QPpolrz)	37.656
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.083
Predicted octanol/gas partition coefficient (QPlogPoct)	15.052
Predicted water/gas partition coefficient (QPlogPw)	6.646
Predicted octanol/water partition coefficient (QPlogPo/w)	3.073
Predicted aqueous solubility (QPlogS)	-3.263
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.175
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.207
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	726.177
Predicted brain/blood partition coefficient (QPlogBB)	0.49
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	387.287
Predicted skin permeability, log Kp (QPlogKp)	-4.492
PM3 calculated ionization potential (IP(ev))	9.099
PM3 calculated electron affinity (EA(eV))	-0.857
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.434
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	96.148
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)	41.599
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
P08173	CHRM4	Muscarinic acetylcholine receptor M4	T20709	SwissTargetPrediction
P11229	CHRM1	Muscarinic acetylcholine receptor M1	T28893	SwissTargetPrediction
P20309	CHRM3	Muscarinic acetylcholine receptor M3	T67684	SwissTargetPrediction
P08172	CHRM2	Muscarinic acetylcholine receptor M2	T46185	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T20709	DI0037	Asthma	[ICD-11: CA23]	P08173	CHRM4
T20709	DI0141	Eye anterior segment structural developmental anomaly	[ICD-11: LA11]	P08173	CHRM4
T20709	DI0166	Glaucoma	[ICD-11: 9C61]	P08173	CHRM4
T20709	DI0293	Nausea/vomiting	[ICD-11: MD90]	P08173	CHRM4
T20709	DI0362	Respiratory system disease	[ICD-11: CB40-CB7Z]	P08173	CHRM4
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
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