Compound ID	CDAMM01425
Common name	15-Acetyl-4-deoxynivalenol
IUPAC name	(3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2\'-oxirane]-2-yl)methyl acetate
Molecular formula	C₁₇H₂₂O₇

Experimental data

Retention time	12.75
Adduct	[M+H]+
Actual mz	339.141
Theoretical mz	339.144
Error	10.25
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1204

Identifiers and class information

Inchi key	IDGRYIRJIFKTAN-UHFFFAOYNA-N
Smiles	O=C(OCC12C(O)C(=O)C(=CC2OC3C(O)CC1(C)C43OC4)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0033444
KNApSAcK ID
FooDB ID	FDB011482
DrugBank ID
ChEBI ID
Pubchem Compound ID	536551
PlantCyc ID
UNPD ID	UNPD157877
Coconut ID	CNP0201244
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)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	338.357
Computed dipole moment(dipole)	4.757
Total solvent accessible surface area (SASA)	515.016
Hydrophobic component of SASA (FOSA)	331.857
Hydrophilic component of SASA (FISA)	159.693
Pie component of the SASA (PISA)	23.466
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	972.673
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	11.1
Free energy of solvation of dipole (dip^2/V)	0.0232692
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0304801
Globularity descriptor (glob)	0.92184
Predicted polarizability in cubic angstroms (QPpolrz)	30.428
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.322
Predicted octanol/gas partition coefficient (QPlogPoct)	19.099
Predicted water/gas partition coefficient (QPlogPw)	15.185
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.09
Predicted aqueous solubility (QPlogS)	-1.757
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.913
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.909
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	303.063
Predicted brain/blood partition coefficient (QPlogBB)	-0.93
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	136.128
Predicted skin permeability, log Kp (QPlogKp)	-3.996
PM3 calculated ionization potential (IP(ev))	10.161
PM3 calculated electron affinity (EA(eV))	0.341
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.745
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	70.831
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)	115.565
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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