Compound ID	CDAMM02744
Common name	Alatamine
IUPAC name	[20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate
Molecular formula	C₄₁H₄₅NO₁₈

Experimental data

Retention time	21.37
Adduct	[M+H]+
Actual mz	840.274
Theoretical mz	840.271
Error	3.24
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9832

Identifiers and class information

Inchi key	WLMGYTNCKLQIDI-UHFFFAOYNA-N
Smiles	O=C1OCC2(OC34C(OC(=O)C)C2C(=O)C(OC(=O)C)C4(COC(=O)C)C(OC(=O)C)C(OC(=O)C=5C=CC=CC5)C(OC(=O)C(O)(C)CCC6=NC=CC=C16)C3(O)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00013119
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73832294
PlantCyc ID
UNPD ID	UNPD35565
Coconut ID	CNP0109598
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	9
Number of reactive functional groups (#rtvFG)	7
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	839.802
Computed dipole moment(dipole)	7.038
Total solvent accessible surface area (SASA)	945.654
Hydrophobic component of SASA (FOSA)	421.344
Hydrophilic component of SASA (FISA)	239.057
Pie component of the SASA (PISA)	285.252
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2077.29
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	19.25
Free energy of solvation of dipole (dip^2/V)	0.0238463
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0287881
Globularity descriptor (glob)	0.83259
Predicted polarizability in cubic angstroms (QPpolrz)	73.924
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.875
Predicted octanol/gas partition coefficient (QPlogPoct)	39.632
Predicted water/gas partition coefficient (QPlogPw)	25.466
Predicted octanol/water partition coefficient (QPlogPo/w)	2.829
Predicted aqueous solubility (QPlogS)	-4.667
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.894
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.601
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	53.57
Predicted brain/blood partition coefficient (QPlogBB)	-2.278
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	20.915
Predicted skin permeability, log Kp (QPlogKp)	-4.056
PM3 calculated ionization potential (IP(ev))	9.935
PM3 calculated electron affinity (EA(eV))	0.816
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.004
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	48.539
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)	273.493
Number of nitrogen and oxygen atoms (#NandO)	19
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
P08183	ABCB1	P-glycoprotein 1	T25258	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1