Compound ID	CDAMM02891
Common name	Bannucine
IUPAC name	methyl 11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-(5-oxopyrrolidin-2-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
Molecular formula	C₂₉H₃₇N₃O₇

Experimental data

Retention time	13.17
Adduct	[M+H]+
Actual mz	540.272
Theoretical mz	540.27
Error	3.01
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7563

Identifiers and class information

Inchi key	BJJHBAPHTDPFRO-SVPNXLPJNA-N
Smiles	O=C(OC1C(O)(C(=O)OC)C2N(C3=CC(OC)=C(C=C3C42CCN5CC=CC1(CC)C54)C6NC(=O)CC6)C)C
Superclass	Alkaloids and derivatives
Class	Plumeran-type alkaloids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00024521
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163033006
PlantCyc ID
UNPD ID	UNPD70283
Coconut ID	CNP0312058
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	1
Number of rotatable bonds (#rotor)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	539.627
Computed dipole moment(dipole)	8.105
Total solvent accessible surface area (SASA)	787.592
Hydrophobic component of SASA (FOSA)	574.024
Hydrophilic component of SASA (FISA)	148.975
Pie component of the SASA (PISA)	64.593
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1561.99
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	11
Free energy of solvation of dipole (dip^2/V)	0.042052
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0197518
Globularity descriptor (glob)	0.82664
Predicted polarizability in cubic angstroms (QPpolrz)	53.763
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.549
Predicted octanol/gas partition coefficient (QPlogPoct)	27.371
Predicted water/gas partition coefficient (QPlogPw)	19.221
Predicted octanol/water partition coefficient (QPlogPo/w)	1.77
Predicted aqueous solubility (QPlogS)	-1.739
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.65
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.723
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	10.03
Predicted brain/blood partition coefficient (QPlogBB)	-0.394
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10.661
Predicted skin permeability, log Kp (QPlogKp)	-7.683
PM3 calculated ionization potential (IP(ev))	8.737
PM3 calculated electron affinity (EA(eV))	0.159
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.163
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	42.271
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	47.197
Van der Waals surface area (PSA)	126.768
Number of nitrogen and oxygen atoms (#NandO)	10
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
P51843	NR0B1	Orphan nuclear receptor DAX-1	T23191	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names