Compound ID	CDAMM01313
Common name	3beta-acetoxy-5alpha-(2alpha-hydroxyethyl)acryloyloxy-7- hydroxycarvotacetone
IUPAC name	[5-acetyloxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] 4-hydroxy-2-methylidenebutanoate
Molecular formula	C₁₇H₂₄O₇

Experimental data

Retention time	11.14
Adduct	[M+Na]+
Actual mz	363.138
Theoretical mz	363.141
Error	7.48
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9462

Identifiers and class information

Inchi key	KPUFMQWBDCFTAX-OFQRWUPVSA-N
Smiles	O=C(OC1C=C(C(=O)C(OC(=O)C)C1C(C)C)CO)C(=C)CCO
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162913543
PlantCyc ID
UNPD ID	UNPD19473
Coconut ID	CNP0182602
LipidMAPS ID
NANPDB ID	NANPDB_6325

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)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	340.372
Computed dipole moment(dipole)	4.585
Total solvent accessible surface area (SASA)	585.285
Hydrophobic component of SASA (FOSA)	340.915
Hydrophilic component of SASA (FISA)	189.914
Pie component of the SASA (PISA)	54.456
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1087.82
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	8.4
Free energy of solvation of dipole (dip^2/V)	0.019328
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.014352
Globularity descriptor (glob)	0.873981
Predicted polarizability in cubic angstroms (QPpolrz)	32.122
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.351
Predicted octanol/gas partition coefficient (QPlogPoct)	16.659
Predicted water/gas partition coefficient (QPlogPw)	10.543
Predicted octanol/water partition coefficient (QPlogPo/w)	1.387
Predicted aqueous solubility (QPlogS)	-2.478
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.97
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.831
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	156.654
Predicted brain/blood partition coefficient (QPlogBB)	-1.636
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	66.708
Predicted skin permeability, log Kp (QPlogKp)	-3.964
PM3 calculated ionization potential (IP(ev))	10.717
PM3 calculated electron affinity (EA(eV))	0.796
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.415
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	74.354
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)	138.031
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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