Compound ID	CDAMM01930
Common name	Taxchinin J
IUPAC name	[2,11,16-triacetyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-(3-phenylprop-2-enoyloxy)-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate
Molecular formula	C₄₂H₄₈O₁₃

Experimental data

Retention time	24.96
Adduct	[M+H]+
Actual mz	761.315
Theoretical mz	761.316
Error	1.15
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4607

Identifiers and class information

Inchi key	IDZBMHPXAGXGNB-PUAZKGFNNA-N
Smiles	O=C(OC1C(=C2C(O)C(OC(=O)C=3C=CC=CC3)C4(C)C(OC(=O)C)CC5OCC5(OC(=O)C)C4C(OC(=O)C)C2(C1)C(O)(C)C)C)C=CC=6C=CC=CC6
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma longa L.

External sources

HMDB ID
KNApSAcK ID	C00041160
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	78385530
PlantCyc ID
UNPD ID	UNPD112425
Coconut ID	CNP0186921
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)	12
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	760.833
Computed dipole moment(dipole)	7.303
Total solvent accessible surface area (SASA)	941.971
Hydrophobic component of SASA (FOSA)	431.24
Hydrophilic component of SASA (FISA)	146.29
Pie component of the SASA (PISA)	364.44
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2047.89
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	14.45
Free energy of solvation of dipole (dip^2/V)	0.0260433
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0216943
Globularity descriptor (glob)	0.827939
Predicted polarizability in cubic angstroms (QPpolrz)	71.578
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.592
Predicted octanol/gas partition coefficient (QPlogPoct)	35.772
Predicted water/gas partition coefficient (QPlogPw)	19.975
Predicted octanol/water partition coefficient (QPlogPo/w)	5.395
Predicted aqueous solubility (QPlogS)	-5.913
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.192
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.054
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	406.099
Predicted brain/blood partition coefficient (QPlogBB)	-1.582
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	186.779
Predicted skin permeability, log Kp (QPlogKp)	-1.78
PM3 calculated ionization potential (IP(ev))	9.413
PM3 calculated electron affinity (EA(eV))	0.733
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.76
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	66.35
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)	179.388
Number of nitrogen and oxygen atoms (#NandO)	13
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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