Compound ID	CDAMM02574
Common name	Nummularine B
IUPAC name	N-[1-(10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
Molecular formula	C₃₂H₄₁N₅O₆

Experimental data

Retention time	12.89
Adduct	[M+H]+
Actual mz	592.312
Theoretical mz	592.313
Error	1.99
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3112

Identifiers and class information

Inchi key	ZAVCUVYFGQXSRX-FYWRMAATNA-N
Smiles	O=C(N1CCC2OC=3C=CC(OC)=C(C=CN=C(O)C(N=C(O)C12)CC=4C=CC=CC4)C3)C(N=C(O)C(NC)C)C(C)C
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0029334
KNApSAcK ID	C00034471
FooDB ID	FDB000395
DrugBank ID
ChEBI ID
Pubchem Compound ID	3085053
PlantCyc ID
UNPD ID	UNPD100946
Coconut ID	CNP0166444
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	3
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	591.706
Computed dipole moment(dipole)	12.976
Total solvent accessible surface area (SASA)	862.375
Hydrophobic component of SASA (FOSA)	468.867
Hydrophilic component of SASA (FISA)	137.453
Pie component of the SASA (PISA)	256.055
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1776.1
Number of hydrogen bond donors (donorHB)	3.25
Number of hydrogen bond acceptors (accptHB)	12.75
Free energy of solvation of dipole (dip^2/V)	0.0947971
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0266536
Globularity descriptor (glob)	0.82246
Predicted polarizability in cubic angstroms (QPpolrz)	62.234
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.918
Predicted octanol/gas partition coefficient (QPlogPoct)	34.066
Predicted water/gas partition coefficient (QPlogPw)	23.561
Predicted octanol/water partition coefficient (QPlogPo/w)	1.826
Predicted aqueous solubility (QPlogS)	-3.139
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.733
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.229
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	51.163
Predicted brain/blood partition coefficient (QPlogBB)	-0.875
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	56.743
Predicted skin permeability, log Kp (QPlogKp)	-4.445
PM3 calculated ionization potential (IP(ev))	9.008
PM3 calculated electron affinity (EA(eV))	1.059
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.386
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	42.305
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	47.786
Van der Waals surface area (PSA)	147.249
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names