Compound ID	CDAMM02713
Common name	Anhydrocinnzeylanol
IUPAC name	2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one
Molecular formula	C₂₀H₃₀O₆

Experimental data

Retention time	5.15
Adduct	[M+H]+
Actual mz	367.207
Theoretical mz	367.211
Error	10.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2206

Identifiers and class information

Inchi key	JFDHTDLZWVKRQT-UHFFFAOYNA-N
Smiles	O=C1OC23C(O)C(C)CCC2(O)C(C)(C1)C4(O)CC(=C(C)C43O)C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0036863
KNApSAcK ID	C00036727
FooDB ID	FDB015817
DrugBank ID
ChEBI ID
Pubchem Compound ID	73099741
PlantCyc ID
UNPD ID	UNPD128721
Coconut ID	CNP0225679
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)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	366.453
Computed dipole moment(dipole)	6.765
Total solvent accessible surface area (SASA)	558.984
Hydrophobic component of SASA (FOSA)	433.416
Hydrophilic component of SASA (FISA)	125.513
Pie component of the SASA (PISA)	0.054
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1080.48
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	6.95
Free energy of solvation of dipole (dip^2/V)	0.0423559
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0248665
Globularity descriptor (glob)	0.91098
Predicted polarizability in cubic angstroms (QPpolrz)	33.877
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.269
Predicted octanol/gas partition coefficient (QPlogPoct)	21.009
Predicted water/gas partition coefficient (QPlogPw)	13.52
Predicted octanol/water partition coefficient (QPlogPo/w)	1.994
Predicted aqueous solubility (QPlogS)	-3.236
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.924
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.973
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	639.228
Predicted brain/blood partition coefficient (QPlogBB)	-0.746
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	304.991
Predicted skin permeability, log Kp (QPlogKp)	-3.352
PM3 calculated ionization potential (IP(ev))	9.899
PM3 calculated electron affinity (EA(eV))	-0.324
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.023
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.839
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)	99.055
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names