Compound ID	CDAMM01244
Common name	Annoglacin A
IUPAC name	2-methyl-4-[2,10,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one
Molecular formula	C₃₇H₆₈O₇

Experimental data

Retention time	15.15
Adduct	[M+K]+
Actual mz	663.469
Theoretical mz	663.46
Error	12.57
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3166

Identifiers and class information

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

Plant source

Cinnamomum verum J. Presl

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0033186
KNApSAcK ID	C00040872
FooDB ID	FDB011197
DrugBank ID
ChEBI ID
Pubchem Compound ID	85124381
PlantCyc ID
UNPD ID	UNPD141035
Coconut ID	CNP0267163
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	32
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	624.94
Computed dipole moment(dipole)	9.854
Total solvent accessible surface area (SASA)	1171.23
Hydrophobic component of SASA (FOSA)	986.146
Hydrophilic component of SASA (FISA)	152.79
Pie component of the SASA (PISA)	32.297
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2261.31
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	11.5
Free energy of solvation of dipole (dip^2/V)	0.042941
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0196374
Globularity descriptor (glob)	0.71137
Predicted polarizability in cubic angstroms (QPpolrz)	64.105
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.235
Predicted octanol/gas partition coefficient (QPlogPoct)	32.849
Predicted water/gas partition coefficient (QPlogPw)	13.924
Predicted octanol/water partition coefficient (QPlogPo/w)	7.099
Predicted aqueous solubility (QPlogS)	-7.538
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.365
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.356
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	352.362
Predicted brain/blood partition coefficient (QPlogBB)	-3.378
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	160.213
Predicted skin permeability, log Kp (QPlogKp)	-1.149
PM3 calculated ionization potential (IP(ev))	10.323
PM3 calculated electron affinity (EA(eV))	0.333
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.86
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.183
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)	123.211
Number of nitrogen and oxygen atoms (#NandO)	7
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
P43116	PTGER2	Prostanoid EP2 receptor	T38529	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T38529	DI0003	Abortion	[ICD-11: JA00]	P43116	PTGER2
T38529	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P43116	PTGER2
T38529	DI0121	Diabetic foot ulcer	[ICD-11: BD54]	P43116	PTGER2
T38529	DI0166	Glaucoma	[ICD-11: 9C61]	P43116	PTGER2
T38529	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P43116	PTGER2
T38529	DI0378	Sexual dysfunction	[ICD-11: HA00-HA01]	P43116	PTGER2
T38529	DI0413	Transplant rejection	[ICD-11: NE84]	P43116	PTGER2