Compound ID	CDAMM01168
Common name	Cowagarcinone E
IUPAC name	[4-[8-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-7-methoxy-9-oxoxanthen-2-yl]-2-methylbut-2-enyl] acetate
Molecular formula	C₃₁H₃₆O₈

Experimental data

Retention time	0.41
Adduct	[M+Na]+
Actual mz	559.23
Theoretical mz	559.23
Error	1.11
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7249

Identifiers and class information

Inchi key	UOQPQEKMOLGUPY-PAUOAVIZSA-N
Smiles	O=C(OCC(=CCC1=C(O)C=C2OC3=CC(O)=C(OC)C(=C3C(=O)C2=C1O)CC=C(C)CCC=C(C)C)C)C
Superclass	Organoheterocyclic compounds
Class	Benzopyrans

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00035280
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	72954940
PlantCyc ID
UNPD ID	UNPD192805
Coconut ID	CNP0151432
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	13
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	536.621
Computed dipole moment(dipole)	7.116
Total solvent accessible surface area (SASA)	846.931
Hydrophobic component of SASA (FOSA)	528.679
Hydrophilic component of SASA (FISA)	187.612
Pie component of the SASA (PISA)	130.64
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1651.72
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	6.5
Free energy of solvation of dipole (dip^2/V)	0.0306566
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0108538
Globularity descriptor (glob)	0.797888
Predicted polarizability in cubic angstroms (QPpolrz)	52.848
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.218
Predicted octanol/gas partition coefficient (QPlogPoct)	24.396
Predicted water/gas partition coefficient (QPlogPw)	10.386
Predicted octanol/water partition coefficient (QPlogPo/w)	5.642
Predicted aqueous solubility (QPlogS)	-7.028
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.301
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.425
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	164.732
Predicted brain/blood partition coefficient (QPlogBB)	-2.185
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	70.434
Predicted skin permeability, log Kp (QPlogKp)	-3.269
PM3 calculated ionization potential (IP(ev))	9.181
PM3 calculated electron affinity (EA(eV))	0.596
Number of likely metabolic reactions (#metab)	13
Prediction of binding to human serum albumin (QPlogKhsa)	1.223
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	73.738
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)	134.361
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)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P09917	ALOX5	Arachidonate 5-lipoxygenase	T00140	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P20839	IMPDH1	Inosine-5'-monophosphate dehydrogenase 1	T40111	SEA
P12268	IMPDH2	Inosine-5'-monophosphate dehydrogenase 2	T89360	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
O60911	CTSV	Cathepsin (V and K)	T93653	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA
P16220	CREB1	Cyclic AMP-responsive element-binding protein	T92098	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T00140	DI0037	Asthma	[ICD-11: CA23]	P09917	ALOX5
T00140	DI0147	Filariasis	[ICD-11: 1F66]	P09917	ALOX5
T00140	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P09917	ALOX5
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T40111	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P20839	IMPDH1
T40111	DI0179	Hepatitis virus infection	[ICD-11: 1E50-1E51]	P20839	IMPDH1
T40111	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	P20839	IMPDH1
T40111	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P20839	IMPDH1
T40111	DI0413	Transplant rejection	[ICD-11: NE84]	P20839	IMPDH1
T89360	DI0413	Transplant rejection	[ICD-11: NE84]	P12268	IMPDH2
T93653	DI0055	Bone cancer	[ICD-11: 2B5Z]	O60911	CTSV
T93653	DI0087	Chronic pain	[ICD-11: MG30]	O60911	CTSV
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS