Compound ID	CDAMM02517
Common name	Azadirachtin A
IUPAC name	dimethyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
Molecular formula	C₃₅H₄₄O₁₆

Experimental data

Retention time	16.52
Adduct	[M+H]+
Actual mz	721.266
Theoretical mz	721.27
Error	5.79
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6726

Identifiers and class information

Inchi key	FTNJWQUOZFUQQJ-DEHTZHAJNA-N
Smiles	O=C(OC1CC(OC(=O)C)C2(C(=O)OC)COC3C(O)C(C)(C4C(O)(OCC14C32)C(=O)OC)C56OC6(C)C7CC5OC8OC=CC87O)C(=CC)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00003698
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:38471
Pubchem Compound ID	2263
PlantCyc ID
UNPD ID	UNPD45195
Coconut ID	CNP0303804
LipidMAPS ID	LMPR0106100001
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	8
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	720.723
Computed dipole moment(dipole)	3.146
Total solvent accessible surface area (SASA)	816.921
Hydrophobic component of SASA (FOSA)	555.169
Hydrophilic component of SASA (FISA)	173.567
Pie component of the SASA (PISA)	88.184
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1775.24
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	18.05
Free energy of solvation of dipole (dip^2/V)	0.0055769
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0312473
Globularity descriptor (glob)	0.867939
Predicted polarizability in cubic angstroms (QPpolrz)	60.596
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.463
Predicted octanol/gas partition coefficient (QPlogPoct)	33.444
Predicted water/gas partition coefficient (QPlogPw)	22.409
Predicted octanol/water partition coefficient (QPlogPo/w)	1.775
Predicted aqueous solubility (QPlogS)	-3.265
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.606
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.089
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	223.851
Predicted brain/blood partition coefficient (QPlogBB)	-1.455
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	98.115
Predicted skin permeability, log Kp (QPlogKp)	-3.64
PM3 calculated ionization potential (IP(ev))	9.603
PM3 calculated electron affinity (EA(eV))	-0.532
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.411
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	53.48
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)	198.751
Number of nitrogen and oxygen atoms (#NandO)	16
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

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