Compound ID	CDAMM02900
Common name	Grahamine
IUPAC name	(6-but-2-en-2-yloxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6,15,21,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.114,18.03,27.06,9.012,16]triacont-21-ene-7-carboxylate
Molecular formula	C₄₈H₆₁N₃O₁₂

Experimental data

Retention time	26.93
Adduct	[M+H]+
Actual mz	872.429
Theoretical mz	872.433
Error	5.36
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7409

Identifiers and class information

Inchi key	KMPLMDQWOSMUKO-BHEPVOAONA-N
Smiles	O=C1OC2CC3N(C)C(C2)C(OC(=O)C4(C)C(C(=O)OC5CC6N(C)C(C5)C(C(=O)OC(=CC)C)C6)C(C=7C=CC=CC7)C4C(=O)OC8CC9N(C)C8CC(OC(=O)C(=C1)C)C9)C3
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00025565
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163104745
PlantCyc ID
UNPD ID
Coconut ID	CNP0424961
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
Number of non-conjugated amine groups (#amine)	3
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)	13
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	872.023
Computed dipole moment(dipole)	7.137
Total solvent accessible surface area (SASA)	1177.11
Hydrophobic component of SASA (FOSA)	894.45
Hydrophilic component of SASA (FISA)	80.788
Pie component of the SASA (PISA)	201.877
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2456.05
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	18.5
Free energy of solvation of dipole (dip^2/V)	0.0207407
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.747891
Predicted polarizability in cubic angstroms (QPpolrz)	85.718
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.897
Predicted octanol/gas partition coefficient (QPlogPoct)	39.019
Predicted water/gas partition coefficient (QPlogPw)	19.829
Predicted octanol/water partition coefficient (QPlogPo/w)	4.405
Predicted aqueous solubility (QPlogS)	-3.062
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.045
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-8.753
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	26.332
Predicted brain/blood partition coefficient (QPlogBB)	-0.386
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	13.144
Predicted skin permeability, log Kp (QPlogKp)	-5.174
PM3 calculated ionization potential (IP(ev))	9.086
PM3 calculated electron affinity (EA(eV))	0.757
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	0.247
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	52.246
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)	179.62
Number of nitrogen and oxygen atoms (#NandO)	15
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