Compound ID	CDAMM02832
Common name	Glycobismine F
IUPAC name	15-hydroxy-2,7,19,19-tetramethyl-7-[2-(1,3,5-trihydroxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-5,8,18-trioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22),20-heptaen-13-one
Molecular formula	C₃₈H₃₂N₂O₉

Experimental data

Retention time	16.06
Adduct	[M+H]+
Actual mz	661.221
Theoretical mz	661.218
Error	3.97
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2534

Identifiers and class information

Inchi key	PAUHEDRJXMTAAA-OWBHPGMINA-N
Smiles	O=C1C=2C=CC=C(O)C2N(C=3C(C=CC4(OC5=CC=C6C(=O)C7=C(O)C=C8OC(C=CC8=C7N(C6=C5OC4)C)(C)C)C)=C(O)C=C(O)C13)C
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00024257
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85434661
PlantCyc ID
UNPD ID	UNPD153268
Coconut ID	CNP0283716
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	6
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	660.679
Computed dipole moment(dipole)	6.097
Total solvent accessible surface area (SASA)	954.29
Hydrophobic component of SASA (FOSA)	354.363
Hydrophilic component of SASA (FISA)	232.776
Pie component of the SASA (PISA)	367.15
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1843.24
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	8.25
Free energy of solvation of dipole (dip^2/V)	0.0201681
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0122261
Globularity descriptor (glob)	0.761857
Predicted polarizability in cubic angstroms (QPpolrz)	67.266
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.208
Predicted octanol/gas partition coefficient (QPlogPoct)	30.967
Predicted water/gas partition coefficient (QPlogPw)	15.829
Predicted octanol/water partition coefficient (QPlogPo/w)	6.064
Predicted aqueous solubility (QPlogS)	-9.423
Conformation-independent predicted aqueous solubility (CIQPlogS)	-11.262
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.136
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	61.444
Predicted brain/blood partition coefficient (QPlogBB)	-2.472
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	24.257
Predicted skin permeability, log Kp (QPlogKp)	-3.94
PM3 calculated ionization potential (IP(ev))	8.185
PM3 calculated electron affinity (EA(eV))	0.649
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	1.668
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	55.587
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)	158.786
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
O60911	CTSV	Cathepsin (V and K)	T93653	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T93653	DI0055	Bone cancer	[ICD-11: 2B5Z]	O60911	CTSV
T93653	DI0087	Chronic pain	[ICD-11: MG30]	O60911	CTSV