Compound ID	CDAMM02616
Common name	Philogaline
IUPAC name	6,20,25-trimethoxy-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),14,18,20,22(33),24,26,31-tetradecaene-9,21-diol
Molecular formula	C₃₅H₃₂N₂O₆

Experimental data

Retention time	16.18
Adduct	[M+H]+
Actual mz	577.23
Theoretical mz	577.233
Error	6.2
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1761

Identifiers and class information

Inchi key	XFBNCBBULBPNCL-UHFFFAOYSA-N
Smiles	OC1=CC=C2C=C1C3=CC(=CC=C3OC)CC4=NCCC=5C=C(OC)C(OC6=C(O)C(OC)=CC7=C6C(=NCC7)C2)=CC45
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00027468
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	10579074
PlantCyc ID
UNPD ID	UNPD5108
Coconut ID	CNP0238274
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
Number of non-conjugated amine groups (#amine)	0
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)	12
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	576.648
Computed dipole moment(dipole)	6.45
Total solvent accessible surface area (SASA)	829.865
Hydrophobic component of SASA (FOSA)	527.298
Hydrophilic component of SASA (FISA)	90.49
Pie component of the SASA (PISA)	212.077
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1634.06
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	6.25
Free energy of solvation of dipole (dip^2/V)	0.025462
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0106509
Globularity descriptor (glob)	0.808481
Predicted polarizability in cubic angstroms (QPpolrz)	53.561
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.886
Predicted octanol/gas partition coefficient (QPlogPoct)	24.169
Predicted water/gas partition coefficient (QPlogPw)	10.213
Predicted octanol/water partition coefficient (QPlogPo/w)	6.407
Predicted aqueous solubility (QPlogS)	-6.979
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.043
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.642
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1373.36
Predicted brain/blood partition coefficient (QPlogBB)	-1.083
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	697.073
Predicted skin permeability, log Kp (QPlogKp)	-1.288
PM3 calculated ionization potential (IP(ev))	8.412
PM3 calculated electron affinity (EA(eV))	0.328
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	1.273
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	94.702
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)	86.66
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
Q15822	CHRNA2	Neuronal acetylcholine receptor; alpha2/beta2	T55815	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T55815	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	Q15822	CHRNA2
T55815	DI0117	Depression	[ICD-11: 6A70-6A7Z]	Q15822	CHRNA2
T55815	DI0166	Glaucoma	[ICD-11: 9C61]	Q15822	CHRNA2
T55815	DI0301	Nicotine use disorder	[ICD-11: 6C4A]	Q15822	CHRNA2
T55815	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	Q15822	CHRNA2