Compound ID	CDAMM01961
Common name	Casearborin E
IUPAC name	[1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate
Molecular formula	C₃₃H₄₀O₁₀

Experimental data

Retention time	4.21
Adduct	[M+H]+
Actual mz	597.27
Theoretical mz	597.269
Error	1.88
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8397

Identifiers and class information

Inchi key	NVVFTAMNEDAOEH-ZQVIZXDONA-N
Smiles	O=C(OC1CC(C)C(C)(CC=C(C=C)C)C2CC(OC(=O)C)C=C3C(OC(=O)C)OC(OC(=O)C)C312)C4=CC=C(O)C=C4
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00047024
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	2590
PlantCyc ID
UNPD ID	UNPD157180
Coconut ID	CNP0385639
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	596.673
Computed dipole moment(dipole)	2.331
Total solvent accessible surface area (SASA)	872.954
Hydrophobic component of SASA (FOSA)	495.006
Hydrophilic component of SASA (FISA)	202.237
Pie component of the SASA (PISA)	175.712
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1750.71
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	10.45
Free energy of solvation of dipole (dip^2/V)	0.0031031
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0119708
Globularity descriptor (glob)	0.80473
Predicted polarizability in cubic angstroms (QPpolrz)	59.809
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.21
Predicted octanol/gas partition coefficient (QPlogPoct)	27.497
Predicted water/gas partition coefficient (QPlogPw)	14.163
Predicted octanol/water partition coefficient (QPlogPo/w)	4.665
Predicted aqueous solubility (QPlogS)	-6.618
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.612
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.53
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	119.698
Predicted brain/blood partition coefficient (QPlogBB)	-2.061
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	49.874
Predicted skin permeability, log Kp (QPlogKp)	-3.764
PM3 calculated ionization potential (IP(ev))	9.352
PM3 calculated electron affinity (EA(eV))	0.385
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.857
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.494
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)	162.348
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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