Compound ID	CDAMM02056
Common name	3-O-Acetylanthothecanolide
IUPAC name	[6-(furan-3-yl)-2,19,20-trihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate
Molecular formula	C₂₈H₃₄O₁₁

Experimental data

Retention time	28.25
Adduct	[M+K]+
Actual mz	585.167
Theoretical mz	585.173
Error	10.01
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.201

Identifiers and class information

Inchi key	NKDXTBIRGROVAP-SGANKPDZNA-N
Smiles	O=C(OC1C2(O)CC34OC2(O)C5(COC(=O)CC5C1(C)C)C4CCC6(C)C(OC(=O)CC36O)C7=COC=C7)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00035224
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163035594
PlantCyc ID
UNPD ID	UNPD74277
Coconut ID	CNP0315132
LipidMAPS ID
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)	4
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	546.57
Computed dipole moment(dipole)	10.001
Total solvent accessible surface area (SASA)	659.575
Hydrophobic component of SASA (FOSA)	334.488
Hydrophilic component of SASA (FISA)	213.872
Pie component of the SASA (PISA)	111.215
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1373.64
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	11.5
Free energy of solvation of dipole (dip^2/V)	0.0728117
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0301991
Globularity descriptor (glob)	0.906045
Predicted polarizability in cubic angstroms (QPpolrz)	47.313
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.905
Predicted octanol/gas partition coefficient (QPlogPoct)	27.919
Predicted water/gas partition coefficient (QPlogPw)	18.357
Predicted octanol/water partition coefficient (QPlogPo/w)	1.746
Predicted aqueous solubility (QPlogS)	-3.857
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.139
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.583
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	92.844
Predicted brain/blood partition coefficient (QPlogBB)	-1.414
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	37.898
Predicted skin permeability, log Kp (QPlogKp)	-4.685
PM3 calculated ionization potential (IP(ev))	9.453
PM3 calculated electron affinity (EA(eV))	-0.258
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.115
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	46.472
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)	175.032
Number of nitrogen and oxygen atoms (#NandO)	11
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