Compound ID	CDAMM00949
Common name	Necatorine
IUPAC name	11-hydroxychromeno[5,6-c]cinnolin-2-one
Molecular formula	C₁₅H₈N₂O₃

Experimental data

Retention time	0.29
Adduct	[M+H]+
Actual mz	265.061
Theoretical mz	265.06
Error	1.98
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1891

Identifiers and class information

Inchi key	WNQBVKOXDIYRFH-UHFFFAOYSA-N
Smiles	O=C1OC=2C=C(O)C=3C(=NN=C4C=CC=CC43)C2C=C1
Superclass	Phenylpropanoids and polyketides
Class	Coumarins and derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0039035
KNApSAcK ID
FooDB ID	FDB018532
DrugBank ID
ChEBI ID
Pubchem Compound ID	135554414
PlantCyc ID
UNPD ID	UNPD96258
Coconut ID	CNP0183838
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	264.24
Computed dipole moment(dipole)	7.472
Total solvent accessible surface area (SASA)	461.881
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	150.26
Pie component of the SASA (PISA)	311.621
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	777.118
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.25
Free energy of solvation of dipole (dip^2/V)	0.0718463
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0113666
Globularity descriptor (glob)	0.885032
Predicted polarizability in cubic angstroms (QPpolrz)	27.28
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.971
Predicted octanol/gas partition coefficient (QPlogPoct)	14.414
Predicted water/gas partition coefficient (QPlogPw)	10.388
Predicted octanol/water partition coefficient (QPlogPo/w)	1.338
Predicted aqueous solubility (QPlogS)	-2.793
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.61
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.878
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	372.376
Predicted brain/blood partition coefficient (QPlogBB)	-0.776
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	170.071
Predicted skin permeability, log Kp (QPlogKp)	-3.095
PM3 calculated ionization potential (IP(ev))	8.913
PM3 calculated electron affinity (EA(eV))	1.905
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.265
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	80.793
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)	84.838
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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
P21397	MAOA	Monoamine oxidase A	T83875	SEA
P11712	CYP2C9	Cytochrome P450 2C9	T19244	SwissTargetPrediction
Q5T7T8	COX1	Prostaglandin G/H synthase 1	T60529	SwissTargetPrediction
Q92731	ESR2	Estrogen receptor beta	T80896	SEA
P03372	ESR1	Estrogen receptor alpha	T02506	SEA
P08236	GUSB	Beta-glucuronidase	T96413	SEA
P47989	XDH	Xanthine dehydrogenase	T40954	SEA
Q16549	PCSK7	Subtilisin/kexin type 7	T33211	SEA
P22001	KCNA3	Voltage-gated potassium channel subunit Kv1.3	T76914	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
Q9UNI1	CELA1	Elastase 1	T22839	SEA
Q92952	KCNN1	Small conductance calcium-activated potassium channel protein 1	T11911	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
Q9H2S1	KCNN2	Small conductance calcium-activated potassium channel protein 2	T86271	SEA
P16220	CREB1	Cyclic AMP-responsive element-binding protein	T92098	SEA
Q15717	ELAVL1	ELAV-like protein 1	T78349	SEA
Q96HK3	CALM	Calmodulin	T39610	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
T83875	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P21397	MAOA
T83875	DI0331	Parkinsonism	[ICD-11: 8A00]	P21397	MAOA
T19244	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P11712	CYP2C9
T60529	DI0141	Eye anterior segment structural developmental anomaly	[ICD-11: LA11]	Q5T7T8	COX1
T60529	DI0145	Female pelvic pain	[ICD-11: GA34]	Q5T7T8	COX1
T60529	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q5T7T8	COX1
T60529	DI0207	Indeterminate colitis	[ICD-11: DD72]	Q5T7T8	COX1
T60529	DI0306	Nutritional deficiency	[ICD-11: 5B50-5B71]	Q5T7T8	COX1
T60529	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	Q5T7T8	COX1
T60529	DI0324	Pain	[ICD-11: MG30-MG3Z]	Q5T7T8	COX1
T60529	DI0339	Postoperative inflammation	[ICD-11: 1A00-CA43]	Q5T7T8	COX1
T60529	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q5T7T8	COX1
T60529	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	Q5T7T8	COX1
T60529	DI0416	Tuberculosis	[ICD-11: 1B10-1B12]	Q5T7T8	COX1
T60529	DI0419	Ulcerative colitis	[ICD-11: DD71]	Q5T7T8	COX1
T80896	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q92731	ESR2
T80896	DI0108	Cushing syndrome	[ICD-11: 5A70]	Q92731	ESR2
T80896	DI0254	Menopausal disorder	[ICD-11: GA30]	Q92731	ESR2
T80896	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	Q92731	ESR2
T02506	DI0106	COVID-19	[ICD-11: 1D6Y]	P03372	ESR1
T96413	DI0242	Lysosomal disease	[ICD-11: 5C56]	P08236	GUSB
T40954	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	P47989	XDH
T40954	DI0266	Mineral deficiency	[ICD-11: 5B5K]	P47989	XDH
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
T22839	DI0024	Alpha-1-antitrypsin deficiency	[ICD-11: 5C5A]	Q9UNI1	CELA1
T22839	DI0065	Bronchitis	[ICD-11: CA20]	Q9UNI1	CELA1
T11911	DI0285	Myelopathy	[ICD-11: 8B42]	Q92952	KCNN1
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS
T86271	DI0285	Myelopathy	[ICD-11: 8B42]	Q9H2S1	KCNN2
T39610	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	Q96HK3	CALM
T39610	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q96HK3	CALM
T39610	DI0370	Schizophrenia	[ICD-11: 6A20]	Q96HK3	CALM