Compound ID	CDAMM02417
Common name	Alfileramine
IUPAC name	4-[2-(dimethylamino)ethyl]-2-[2-[2-(dimethylamino)ethyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-7-yl]phenol
Molecular formula	C₃₀H₄₂N₂O₂

Experimental data

Retention time	11.02
Adduct	[M+H]+
Actual mz	463.331
Theoretical mz	463.332
Error	2.11
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2098

Identifiers and class information

Inchi key	GKQFYWMPBGPDAW-ZESYGTMMNA-N
Smiles	OC1=CC=C(C=C1C2C=C(C)CC3C4=CC(=CC=C4OC(C)(C)C23)CCN(C)C)CCN(C)C
Superclass	Organoheterocyclic compounds
Class	Benzopyrans

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00027829
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14504099
PlantCyc ID
UNPD ID	UNPD75572
Coconut ID	CNP0316167
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	2
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)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	462.674
Computed dipole moment(dipole)	2.393
Total solvent accessible surface area (SASA)	872.904
Hydrophobic component of SASA (FOSA)	642.221
Hydrophilic component of SASA (FISA)	49.853
Pie component of the SASA (PISA)	180.831
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1614.64
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.5
Free energy of solvation of dipole (dip^2/V)	0.0035467
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0063008
Globularity descriptor (glob)	0.762515
Predicted polarizability in cubic angstroms (QPpolrz)	55.696
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.323
Predicted octanol/gas partition coefficient (QPlogPoct)	22.416
Predicted water/gas partition coefficient (QPlogPw)	8.727
Predicted octanol/water partition coefficient (QPlogPo/w)	5.943
Predicted aqueous solubility (QPlogS)	-6.529
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.212
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.689
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	207.466
Predicted brain/blood partition coefficient (QPlogBB)	0.367
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	110.614
Predicted skin permeability, log Kp (QPlogKp)	-5.254
PM3 calculated ionization potential (IP(ev))	8.756
PM3 calculated electron affinity (EA(eV))	-0.202
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	1.625
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	90.252
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)	39.26
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P21554	CNR1	Cannabinoid receptor 1 (by homology)	T76685	SEA
P34972	CNR2	Cannabinoid receptor 2	T37693	SEA
Q14330	GPR18	N-arachidonyl glycine receptor	T72267	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T76685	DI0031	Anorexia nervosa	[ICD-11: 6B80]	P21554	CNR1
T76685	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P21554	CNR1
T76685	DI0308	Obesity	[ICD-11: 5B80-5B81]	P21554	CNR1
T37693	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P34972	CNR2
T37693	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P34972	CNR2