Compound ID	CDAMM01055
Common name	Irisoquin C
IUPAC name	2-hydroxy-5-methoxy-3-nonadecylcyclohexa-2,5-diene-1,4-dione
Molecular formula	C₂₆H₄₄O₄

Experimental data

Retention time	17.92
Adduct	[M+Na]+
Actual mz	443.318
Theoretical mz	443.313
Error	11.24
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5289

Identifiers and class information

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

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00037312
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	5318479
PlantCyc ID
UNPD ID	UNPD177366
Coconut ID	CNP0226918
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	20
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	420.631
Computed dipole moment(dipole)	2.171
Total solvent accessible surface area (SASA)	938.222
Hydrophobic component of SASA (FOSA)	764.224
Hydrophilic component of SASA (FISA)	139.765
Pie component of the SASA (PISA)	34.233
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1644.19
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.5
Free energy of solvation of dipole (dip^2/V)	0.0028676
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0058622
Globularity descriptor (glob)	0.718061
Predicted polarizability in cubic angstroms (QPpolrz)	47.132
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.69
Predicted octanol/gas partition coefficient (QPlogPoct)	18.921
Predicted water/gas partition coefficient (QPlogPw)	5.631
Predicted octanol/water partition coefficient (QPlogPo/w)	6.376
Predicted aqueous solubility (QPlogS)	-8.045
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.929
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.257
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	468.279
Predicted brain/blood partition coefficient (QPlogBB)	-2.449
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	217.874
Predicted skin permeability, log Kp (QPlogKp)	-2.055
PM3 calculated ionization potential (IP(ev))	9.749
PM3 calculated electron affinity (EA(eV))	1.77
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	1.14
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	84.309
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
P10635	CYP2D6	Cytochrome P450 2D6	T57392	SwissTargetPrediction
P11712	CYP2C9	Cytochrome P450 2C9	T19244	SwissTargetPrediction
P08684	CYP3A4	Cytochrome P450 3A4	T37848	SwissTargetPrediction
P14555	PLA2G2A	Phospholipase A2 group IIA	T19160	SwissTargetPrediction
P98170	XIAP	Inhibitor of apoptosis protein 3	T16769	SwissTargetPrediction
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SwissTargetPrediction
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P09917	ALOX5	Arachidonate 5-lipoxygenase	T00140	SwissTargetPrediction and SEA
P08183	ABCB1	P-glycoprotein 1	T25258	SwissTargetPrediction
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
Q92831	KAT2B	Histone acetyltransferase PCAF	T16902	SwissTargetPrediction
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
T57392	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P10635	CYP2D6
T19244	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P11712	CYP2C9
T37848	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P08684	CYP3A4
T19160	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P14555	PLA2G2A
T16769	DI0259	Metastatic lymph node neoplasm	[ICD-11: 2D60]	P98170	XIAP
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1
T00140	DI0037	Asthma	[ICD-11: CA23]	P09917	ALOX5
T00140	DI0147	Filariasis	[ICD-11: 1F66]	P09917	ALOX5
T00140	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P09917	ALOX5
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1
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