Compound ID	CDAMM02534
Common name	Irisoquin
IUPAC name	2-hydroxy-5-methoxy-3-octadecylcyclohexa-2,5-diene-1,4-dione
Molecular formula	C₂₅H₄₂O₄

Experimental data

Retention time	3.84
Adduct	[M+H]+
Actual mz	407.318
Theoretical mz	407.315
Error	7.42
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7893

Identifiers and class information

Inchi key	VOJSRSKBOJBZEK-UHFFFAOYSA-N
Smiles	O=C1C=C(OC)C(=O)C(=C1O)CCCCCCCCCCCCCCCCCC
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00037310
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	127797
PlantCyc ID
UNPD ID	UNPD44179
Coconut ID	CNP0105653
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)	19
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	406.604
Computed dipole moment(dipole)	2.186
Total solvent accessible surface area (SASA)	905.643
Hydrophobic component of SASA (FOSA)	731.752
Hydrophilic component of SASA (FISA)	139.625
Pie component of the SASA (PISA)	34.266
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1583.72
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.5
Free energy of solvation of dipole (dip^2/V)	0.0030174
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.006073
Globularity descriptor (glob)	0.725539
Predicted polarizability in cubic angstroms (QPpolrz)	45.354
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.012
Predicted octanol/gas partition coefficient (QPlogPoct)	18.365
Predicted water/gas partition coefficient (QPlogPw)	5.772
Predicted octanol/water partition coefficient (QPlogPo/w)	5.992
Predicted aqueous solubility (QPlogS)	-7.612
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.642
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.136
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	469.718
Predicted brain/blood partition coefficient (QPlogBB)	-2.35
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	218.598
Predicted skin permeability, log Kp (QPlogKp)	-2.148
PM3 calculated ionization potential (IP(ev))	9.75
PM3 calculated electron affinity (EA(eV))	1.77
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	1.016
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	96.893
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)	84.306
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P09917	ALOX5	Arachidonate 5-lipoxygenase	T00140	SEA
P10827	THRA	Thyroid hormone receptor alpha	T79591	SEA
P10828	THRB	Thyroid hormone receptor beta-1	T98933	SEA
P27695	APEX1	DNA-(apurinic or apyrimidinic site) lyase	T13348	SEA
P08842	STS	Steryl-sulfatase	T33489	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P10826	RARB	Retinoic acid receptor beta	T61657	SEA
O95136	S1PR2	Sphingosine 1-phosphate receptor Edg-5	T47888	SEA
Q9NQS5	GPR84	G-protein coupled receptor 84	T98091	SEA
Q9UJM8	HAO1	Hydroxyacid oxidase 1	T63170	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T00140	DI0037	Asthma	[ICD-11: CA23]	P09917	ALOX5
T00140	DI0147	Filariasis	[ICD-11: 1F66]	P09917	ALOX5
T00140	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P09917	ALOX5
T79591	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P10827	THRA
T79591	DI0197	Hypo-thyroidism	[ICD-11: 5A00]	P10827	THRA
T98933	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P10828	THRB
T13348	DI0365	Retinopathy	[ICD-11: 9B71]	P27695	APEX1
T13348	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P27695	APEX1
T33489	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	P08842	STS
T61657	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P10826	RARB
T47888	DI0419	Ulcerative colitis	[ICD-11: DD71]	O95136	S1PR2
T98091	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	Q9NQS5	GPR84
T98091	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	Q9NQS5	GPR84
T63170	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	Q9UJM8	HAO1