Compound ID	CDAMM01755
Common name	Coriandrone E
IUPAC name	8-hydroxy-4-methoxy-7-methyl-7,8-dihydrofuro[2,3-g]isochromen-5-one
Molecular formula	C₁₃H₁₂O₅

Experimental data

Retention time	5.5
Adduct	[M+H]+
Actual mz	249.077
Theoretical mz	249.075
Error	5.32
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1042

Identifiers and class information

Inchi key	FDLXWTAXBWPMFB-UHFFFAOYNA-N
Smiles	O=C1OC(C)C(O)C=2C=C3OC=CC3=C(OC)C12
Superclass	Organoheterocyclic compounds
Class	Benzopyrans

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0029971
KNApSAcK ID
FooDB ID	FDB001258
DrugBank ID
ChEBI ID
Pubchem Compound ID	131750935
PlantCyc ID
UNPD ID	UNPD193649
Coconut ID	CNP0138460
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	2
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	248.235
Computed dipole moment(dipole)	7.705
Total solvent accessible surface area (SASA)	427.288
Hydrophobic component of SASA (FOSA)	195.011
Hydrophilic component of SASA (FISA)	86.87
Pie component of the SASA (PISA)	145.407
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	736.771
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.95
Free energy of solvation of dipole (dip^2/V)	0.0805787
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.013925
Globularity descriptor (glob)	0.923277
Predicted polarizability in cubic angstroms (QPpolrz)	23.436
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.241
Predicted octanol/gas partition coefficient (QPlogPoct)	13.032
Predicted water/gas partition coefficient (QPlogPw)	9.211
Predicted octanol/water partition coefficient (QPlogPo/w)	1.091
Predicted aqueous solubility (QPlogS)	-1.864
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.617
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.467
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1486.32
Predicted brain/blood partition coefficient (QPlogBB)	-0.236
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	759.249
Predicted skin permeability, log Kp (QPlogKp)	-2.416
PM3 calculated ionization potential (IP(ev))	9.304
PM3 calculated electron affinity (EA(eV))	0.8
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.5
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	90.109
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)	75.182
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P37023	ACVRL1	Serine/threonine-protein kinase receptor R3	T36959	SEA
P22460	KCNA5	Voltage-gated potassium channel subunit Kv1.5	T17569	SEA
P22001	KCNA3	Voltage-gated potassium channel subunit Kv1.3	T76914	SEA
Q13233	MAP3K1	Mitogen-activated protein kinase kinase kinase 1	T06031	SEA
Q92952	KCNN1	Small conductance calcium-activated potassium channel protein 1	T11911	SEA
Q9H2S1	KCNN2	Small conductance calcium-activated potassium channel protein 2	T86271	SEA
Q9NZ70	TAK1	TGF-beta-activated kinase 1	T04361	SEA
O75751	EMTH	Organic cation transporter 3	T55948	SEA
Q09470	KCNA1	Voltage-gated potassium channel Kv1.1	T85272	SEA
Q96RP8	KCNA7	Voltage-gated potassium channel Kv1.7	T84737	SEA
P22459	KCNA4	Voltage-gated A-type potassium channel	T15665	SEA
P16389	KCNA2	Voltage-gated potassium channel Kv1.2	T19492	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T36959	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P37023	ACVRL1
T17569	DI0030	Angina pectoris	[ICD-11: BA40]	P22460	KCNA5
T76914	DI0198	Idiopathic inflammatory myopathy	[ICD-11: 4A41]	P22001	KCNA3
T76914	DI0351	Psoriasis	[ICD-11: EA90]	P22001	KCNA3
T76914	DI0352	Psoriatic arthritis	[ICD-11: FA21]	P22001	KCNA3
T11911	DI0285	Myelopathy	[ICD-11: 8B42]	Q92952	KCNN1
T86271	DI0285	Myelopathy	[ICD-11: 8B42]	Q9H2S1	KCNN2
T04361	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	Q9NZ70	TAK1