Compound ID	CDAMM02537
Common name	Annomutacin
IUPAC name	2-methyl-4-[2,8,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one
Molecular formula	C₃₇H₆₈O₇

Experimental data

Retention time	9.47
Adduct	[M+H]+
Actual mz	625.51
Theoretical mz	625.504
Error	9.31
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9816

Identifiers and class information

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

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0031749
KNApSAcK ID	C00040880
FooDB ID	FDB008418
DrugBank ID
ChEBI ID
Pubchem Compound ID	132076
PlantCyc ID
UNPD ID	UNPD126629
Coconut ID	CNP0285121
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)	7.271
Total solvent accessible surface area (SASA)	1304.69
Hydrophobic component of SASA (FOSA)	1075.28
Hydrophilic component of SASA (FISA)	197.443
Pie component of the SASA (PISA)	31.963
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2356.53
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	11.5
Free energy of solvation of dipole (dip^2/V)	0.0224315
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0176288
Globularity descriptor (glob)	0.656408
Predicted polarizability in cubic angstroms (QPpolrz)	67.912
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.834
Predicted octanol/gas partition coefficient (QPlogPoct)	33.665
Predicted water/gas partition coefficient (QPlogPw)	14.546
Predicted octanol/water partition coefficient (QPlogPo/w)	7.322
Predicted aqueous solubility (QPlogS)	-9.866
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.365
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.244
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	132.906
Predicted brain/blood partition coefficient (QPlogBB)	-4.42
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	55.848
Predicted skin permeability, log Kp (QPlogKp)	-1.973
PM3 calculated ionization potential (IP(ev))	10.38
PM3 calculated electron affinity (EA(eV))	0.472
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	1.049
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	81.907
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)	129.043
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