Compound ID	CDAMM01012
Common name	Annomuricin A
IUPAC name	2-methyl-4-[2,8,9,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one
Molecular formula	C₃₅H₆₄O₈

Experimental data

Retention time	17.09
Adduct	[M+H]+
Actual mz	613.466
Theoretical mz	613.467
Error	2.08
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.977

Identifiers and class information

Inchi key	LPDLLEWSLYZCOC-UHFFFAOYNA-N
Smiles	O=C1OC(C=C1CC(O)CCCCCC(O)C(O)CCCC(O)C2OC(CC2)C(O)CCCCCCCCCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0029961
KNApSAcK ID	C00044081
FooDB ID	FDB001241
DrugBank ID
ChEBI ID
Pubchem Compound ID	157682
PlantCyc ID
UNPD ID	UNPD148360
Coconut ID	CNP0277567
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	31
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	612.886
Computed dipole moment(dipole)	5.131
Total solvent accessible surface area (SASA)	1233.35
Hydrophobic component of SASA (FOSA)	967.384
Hydrophilic component of SASA (FISA)	233.683
Pie component of the SASA (PISA)	32.283
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2231.43
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	13.2
Free energy of solvation of dipole (dip^2/V)	0.0117964
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0239316
Globularity descriptor (glob)	0.669577
Predicted polarizability in cubic angstroms (QPpolrz)	63.551
Predicted hexadecane/gas partition coefficient (QPlogPC16)	23.771
Predicted octanol/gas partition coefficient (QPlogPoct)	34.662
Predicted water/gas partition coefficient (QPlogPw)	17.983
Predicted octanol/water partition coefficient (QPlogPo/w)	5.407
Predicted aqueous solubility (QPlogS)	-8.015
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.393
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.033
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	60.24
Predicted brain/blood partition coefficient (QPlogBB)	-4.78
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	23.744
Predicted skin permeability, log Kp (QPlogKp)	-2.736
PM3 calculated ionization potential (IP(ev))	10.467
PM3 calculated electron affinity (EA(eV))	0.309
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.362
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	64.545
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)	148.698
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

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