Compound ID	CDAMM02654
Common name	(+)-Buxabenzamidienine
IUPAC name	N-[15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]benzamide
Molecular formula	C₃₃H₄₈N₂O

Experimental data

Retention time	13.15
Adduct	[M+H]+
Actual mz	489.386
Theoretical mz	489.384
Error	3.73
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4584

Identifiers and class information

Inchi key	PDEYVCIISSAEBG-UECJVQBINA-N
Smiles	O=C(NC1CCC2=CC3=CCC4(C)C(CCC4(C)C3CCC2C1(C)C)C(N(C)C)C)C=5C=CC=CC5
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00025468
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14825840
PlantCyc ID
UNPD ID	UNPD31344
Coconut ID	CNP0111654
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	488.755
Computed dipole moment(dipole)	5.508
Total solvent accessible surface area (SASA)	844.24
Hydrophobic component of SASA (FOSA)	584.127
Hydrophilic component of SASA (FISA)	38.277
Pie component of the SASA (PISA)	221.836
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1636.49
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4.5
Free energy of solvation of dipole (dip^2/V)	0.0185396
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0053302
Globularity descriptor (glob)	0.795502
Predicted polarizability in cubic angstroms (QPpolrz)	58.888
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.464
Predicted octanol/gas partition coefficient (QPlogPoct)	23.499
Predicted water/gas partition coefficient (QPlogPw)	8.535
Predicted octanol/water partition coefficient (QPlogPo/w)	7.184
Predicted aqueous solubility (QPlogS)	-8.12
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.689
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.625
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1071.07
Predicted brain/blood partition coefficient (QPlogBB)	0.318
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	589.466
Predicted skin permeability, log Kp (QPlogKp)	-3.122
PM3 calculated ionization potential (IP(ev))	8.882
PM3 calculated electron affinity (EA(eV))	0.203
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	2.042
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	38.12
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q9Y5N1	HRH3	Histamine H3 receptor	T64765	SwissTargetPrediction
P22303	ACHE	Acetylcholinesterase	T30082	SwissTargetPrediction
Q02083	NAAA	N-acylsphingosine-amidohydrolase (by homology)	T78326	SwissTargetPrediction
P21731	TBXA2R	Thromboxane A2 receptor	T76198	SwissTargetPrediction
P42345	MTOR	Serine/threonine-protein kinase mTOR	T75243	SwissTargetPrediction
P06276	BCHE	Butyrylcholinesterase	T99799	SwissTargetPrediction
P30559	OXTR	Oxytocin receptor (by homology)	T84486	SwissTargetPrediction
Q92847	GHSR	Ghrelin receptor	T59604	SwissTargetPrediction
Q13258	PTGDR	Prostanoid DP receptor	T68782	SwissTargetPrediction
Q16602	CALCRL	Calcitonin gene-related peptide type 1 receptor	T02226	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T64765	DI0392	Somnolence	[ICD-11: MG42]	Q9Y5N1	HRH3
T30082	DI0025	Alzheimer disease	[ICD-11: 8A20]	P22303	ACHE
T30082	DI0166	Glaucoma	[ICD-11: 9C61]	P22303	ACHE
T30082	DI0282	Myasthenia gravis	[ICD-11: 8C6Y]	P22303	ACHE
T30082	DI0313	Oesophageal/gastroduodenal disorder	[ICD-11: DD90]	P22303	ACHE
T30082	DI0332	Pediculosis	[ICD-11: 1G00]	P22303	ACHE
T30082	DI0421	Unspecific substance harmful effect	[ICD-11: NE6Z]	P22303	ACHE
T76198	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P21731	TBXA2R
T76198	DI0121	Diabetic foot ulcer	[ICD-11: BD54]	P21731	TBXA2R
T76198	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P21731	TBXA2R
T76198	DI0378	Sexual dysfunction	[ICD-11: HA00-HA01]	P21731	TBXA2R
T75243	DI0036	Arteries/arterioles disorder	[ICD-11: BD52]	P42345	MTOR
T75243	DI0085	Chronic myelomonocytic leukaemia	[ICD-11: 2A40]	P42345	MTOR
T75243	DI0274	Multiple myeloma	[ICD-11: 2A83]	P42345	MTOR
T75243	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P42345	MTOR
T75243	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P42345	MTOR
T75243	DI0413	Transplant rejection	[ICD-11: NE84]	P42345	MTOR
T99799	DI0324	Pain	[ICD-11: MG30-MG3Z]	P06276	BCHE
T99799	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	P06276	BCHE
T84486	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P30559	OXTR
T84486	DI0041	Autism spectrum disorder	[ICD-11: 6A02]	P30559	OXTR
T84486	DI0340	Postpartum haemorrhage	[ICD-11: JA43]	P30559	OXTR
T59604	DI0087	Chronic pain	[ICD-11: MG30]	Q92847	GHSR
T59604	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	Q92847	GHSR
T68782	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	Q13258	PTGDR