Compound ID	CDAMM02809
Common name	9-Oxoasimicinone
IUPAC name	5-[11-hydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one
Molecular formula	C₃₇H₆₄O₈

Experimental data

Retention time	20.82
Adduct	[M+H]+
Actual mz	637.47
Theoretical mz	637.467
Error	3.8
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5839

Identifiers and class information

Inchi key	RAOZBXBUMCJFNW-UHFFFAOYNA-N
Smiles	O=C(C)CC1C(=O)OC(CCCCC(=O)CCCCCC(O)C2OC(CC2)C3OC(CC3)C(O)CCCCCCCCCC)C1
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0032949
KNApSAcK ID
FooDB ID	FDB010935
DrugBank ID
ChEBI ID
Pubchem Compound ID	85143314
PlantCyc ID
UNPD ID	UNPD22198
Coconut ID	CNP0138591
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	26
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	636.908
Computed dipole moment(dipole)	5.593
Total solvent accessible surface area (SASA)	973.39
Hydrophobic component of SASA (FOSA)	806.57
Hydrophilic component of SASA (FISA)	166.82
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2043.07
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	13.8
Free energy of solvation of dipole (dip^2/V)	0.0153122
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0200497
Globularity descriptor (glob)	0.799958
Predicted polarizability in cubic angstroms (QPpolrz)	58.915
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.404
Predicted octanol/gas partition coefficient (QPlogPoct)	29.716
Predicted water/gas partition coefficient (QPlogPw)	13.983
Predicted octanol/water partition coefficient (QPlogPo/w)	5.039
Predicted aqueous solubility (QPlogS)	-4.405
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.724
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.769
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	259.386
Predicted brain/blood partition coefficient (QPlogBB)	-2.741
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	115.053
Predicted skin permeability, log Kp (QPlogKp)	-2.098
PM3 calculated ionization potential (IP(ev))	9.974
PM3 calculated electron affinity (EA(eV))	-0.368
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.254
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	73.735
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)	143.516
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)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q14416	GRM2	Metabotropic glutamate receptor 2	T62820	SEA
P43116	PTGER2	Prostanoid EP2 receptor	T38529	SEA
Q9Y4D2	DAGLA	Sn1-specific diacylglycerol lipase alpha	T03150	SEA
P35813	PPM1A	Protein phosphatase 2C alpha	T55260	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T62820	DI0025	Alzheimer disease	[ICD-11: 8A20]	Q14416	GRM2
T62820	DI0051	Bipolar disorder	[ICD-11: 6A60]	Q14416	GRM2
T62820	DI0116	Dengue fever	[ICD-11: 1D2Z]	Q14416	GRM2
T62820	DI0117	Depression	[ICD-11: 6A70-6A7Z]	Q14416	GRM2
T62820	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	Q14416	GRM2
T62820	DI0256	Mental/behavioural/neurodevelopmental disorder	[ICD-11: 6E20-6E8Z]	Q14416	GRM2
T62820	DI0308	Obesity	[ICD-11: 5B80-5B81]	Q14416	GRM2
T62820	DI0354	Psychotic disorder	[ICD-11: 6A20-6A25]	Q14416	GRM2
T62820	DI0370	Schizophrenia	[ICD-11: 6A20]	Q14416	GRM2
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
T55260	DI0268	Molluscum contagiosum	[ICD-11: 1E76]	P35813	PPM1A