Compound ID	CDAMM02803
Common name	Taxchinin K
IUPAC name	[2,5,11,16-tetraacetyloxy-9-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
Molecular formula	C₄₂H₄₈O₁₄

Experimental data

Retention time	19.3
Adduct	[M+H]+
Actual mz	777.31
Theoretical mz	777.311
Error	1
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3653

Identifiers and class information

Inchi key	WNYYQGDIFIYCSD-WYIASDFBNA-N
Smiles	O=C(OC1C2=C(C)C(OC(=O)C)CC2(C(OC(=O)C)C3C4(OC(=O)C)COC4CC(OC(=O)C)C3(C)C1OC(=O)C=5C=CC=CC5)C(O)(C)C)C=6C=CC=CC6
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00041161
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	78385531
PlantCyc ID
UNPD ID	UNPD118549
Coconut ID	CNP0195619
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	10
Number of reactive functional groups (#rtvFG)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	776.833
Computed dipole moment(dipole)	11.365
Total solvent accessible surface area (SASA)	909.298
Hydrophobic component of SASA (FOSA)	473.898
Hydrophilic component of SASA (FISA)	146.41
Pie component of the SASA (PISA)	288.989
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2036.18
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	14.75
Free energy of solvation of dipole (dip^2/V)	0.0634393
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0162213
Globularity descriptor (glob)	0.854416
Predicted polarizability in cubic angstroms (QPpolrz)	71.673
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.535
Predicted octanol/gas partition coefficient (QPlogPoct)	35.108
Predicted water/gas partition coefficient (QPlogPw)	18.656
Predicted octanol/water partition coefficient (QPlogPo/w)	5.141
Predicted aqueous solubility (QPlogS)	-5.317
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.405
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.266
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	405.033
Predicted brain/blood partition coefficient (QPlogBB)	-1.376
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	186.249
Predicted skin permeability, log Kp (QPlogKp)	-2.24
PM3 calculated ionization potential (IP(ev))	9.731
PM3 calculated electron affinity (EA(eV))	0.653
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.678
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	64.839
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)	191.251
Number of nitrogen and oxygen atoms (#NandO)	14
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
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