Compound ID	CDAMM01036
Common name	Fumarophycine
IUPAC name	(7-hydroxy-6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7\'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8\'-yl) acetate
Molecular formula	C₂₂H₂₃NO₆

Experimental data

Retention time	11.15
Adduct	[M+H]+
Actual mz	398.161
Theoretical mz	398.16
Error	2.32
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8627

Identifiers and class information

Inchi key	VIRGMCFNCOBYML-MMYMAHBINA-N
Smiles	O=C(OC1C2=C3OCOC3=CC=C2CC41C5=CC(O)=C(OC)C=C5CCN4C)C
Superclass	Organoheterocyclic compounds
Class	Tetrahydroisoquinolines

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00027369
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	631930
PlantCyc ID
UNPD ID	UNPD128786
Coconut ID	CNP0238572
LipidMAPS ID
NANPDB ID	NANPDB_2587

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	1
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)	3
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	397.427
Computed dipole moment(dipole)	4.958
Total solvent accessible surface area (SASA)	625.21
Hydrophobic component of SASA (FOSA)	411.162
Hydrophilic component of SASA (FISA)	82.896
Pie component of the SASA (PISA)	131.152
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1161.28
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6
Free energy of solvation of dipole (dip^2/V)	0.0211672
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0095968
Globularity descriptor (glob)	0.854601
Predicted polarizability in cubic angstroms (QPpolrz)	39.647
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.762
Predicted octanol/gas partition coefficient (QPlogPoct)	17.778
Predicted water/gas partition coefficient (QPlogPw)	9.393
Predicted octanol/water partition coefficient (QPlogPo/w)	3.128
Predicted aqueous solubility (QPlogS)	-3.773
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.716
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.236
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	404.293
Predicted brain/blood partition coefficient (QPlogBB)	0.024
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	205.643
Predicted skin permeability, log Kp (QPlogKp)	-4.36
PM3 calculated ionization potential (IP(ev))	8.76
PM3 calculated electron affinity (EA(eV))	0.109
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.488
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.915
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)	84.639
Number of nitrogen and oxygen atoms (#NandO)	7
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
P14416	DRD2	Dopamine D2 receptor	T67162	SEA
P13726	F3	Coagulation factor VII/tissue factor	T72702	SEA
P35462	DRD3	Dopamine D3 receptor	T02551	SEA
P21728	DRD1	Dopamine D1 receptor	T22118	SEA
P21918	DRD5	Dopamine D5 receptor	T46828	SEA
P49286	MTNR1B	Melatonin receptor 1B	T48268	SEA
P25101	EDNRA	Endothelin receptor ET-A	T23499	SEA
P24530	EDNRB	Endothelin receptor ET-B	T92828	SEA
P51512	MMP16	Matrix metalloproteinase 16	T35824	SEA
P51511	MMP15	Matrix metalloproteinase 15	T81658	SEA
Q13698	CACNA1S	Voltage-gated L-type calcium channel alpha-1S subunit	T24965	SEA
Q15822	CHRNA2	Neuronal acetylcholine receptor; alpha2/beta2	T55815	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T67162	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	P14416	DRD2
T67162	DI0025	Alzheimer disease	[ICD-11: 8A20]	P14416	DRD2
T67162	DI0037	Asthma	[ICD-11: CA23]	P14416	DRD2
T67162	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P14416	DRD2
T67162	DI0051	Bipolar disorder	[ICD-11: 6A60]	P14416	DRD2
T67162	DI0063	Breathing abnormality	[ICD-11: MD11]	P14416	DRD2
T67162	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P14416	DRD2
T67162	DI0073	Cerebral ischaemia	[ICD-11: 8B1Z]	P14416	DRD2
T67162	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P14416	DRD2
T67162	DI0124	Digestive system disease	[ICD-11: DE2Z]	P14416	DRD2
T67162	DI0137	Essential hypertension	[ICD-11: BA00]	P14416	DRD2
T67162	DI0142	Faecal incontinence	[ICD-11: ME07]	P14416	DRD2
T67162	DI0156	Gangrene	[ICD-11: MC85]	P14416	DRD2
T67162	DI0166	Glaucoma	[ICD-11: 9C61]	P14416	DRD2
T67162	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P14416	DRD2
T67162	DI0185	Hyperaemia	[ICD-11: 9A61-9B7Y]	P14416	DRD2
T67162	DI0190	Hypertension	[ICD-11: BA00-BA04]	P14416	DRD2
T67162	DI0196	Hypotension	[ICD-11: BA20-BA21]	P14416	DRD2
T67162	DI0205	Inborn porphyrin/heme metabolism error	[ICD-11: 5C58]	P14416	DRD2
T67162	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P14416	DRD2
T67162	DI0222	Itching	[ICD-11: 1F28-1G07]	P14416	DRD2
T67162	DI0264	Migraine	[ICD-11: 8A80]	P14416	DRD2
T67162	DI0293	Nausea/vomiting	[ICD-11: MD90]	P14416	DRD2
T67162	DI0324	Pain	[ICD-11: MG30-MG3Z]	P14416	DRD2
T67162	DI0331	Parkinsonism	[ICD-11: 8A00]	P14416	DRD2
T67162	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P14416	DRD2
T67162	DI0340	Postpartum haemorrhage	[ICD-11: JA43]	P14416	DRD2
T67162	DI0354	Psychotic disorder	[ICD-11: 6A20-6A25]	P14416	DRD2
T67162	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P14416	DRD2
T67162	DI0370	Schizophrenia	[ICD-11: 6A20]	P14416	DRD2
T67162	DI0396	Substance abuse	[ICD-11: 6C40]	P14416	DRD2
T67162	DI0408	Thyrotoxicosis	[ICD-11: 5A02]	P14416	DRD2
T67162	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P14416	DRD2
T72702	DI0075	Cervical cancer	[ICD-11: 2C77]	P13726	F3
T02551	DI0051	Bipolar disorder	[ICD-11: 6A60]	P35462	DRD3
T02551	DI0331	Parkinsonism	[ICD-11: 8A00]	P35462	DRD3
T22118	DI0003	Abortion	[ICD-11: JA00]	P21728	DRD1
T22118	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	P21728	DRD1
T22118	DI0190	Hypertension	[ICD-11: BA00-BA04]	P21728	DRD1
T22118	DI0331	Parkinsonism	[ICD-11: 8A00]	P21728	DRD1
T46828	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	P21918	DRD5
T48268	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P49286	MTNR1B
T23499	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P25101	EDNRA
T23499	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P25101	EDNRA
T23499	DI0425	Urinary system clinical symptom	[ICD-11: MF8Y]	P25101	EDNRA
T92828	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P24530	EDNRB
T92828	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P24530	EDNRB
T55815	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	Q15822	CHRNA2
T55815	DI0117	Depression	[ICD-11: 6A70-6A7Z]	Q15822	CHRNA2
T55815	DI0166	Glaucoma	[ICD-11: 9C61]	Q15822	CHRNA2
T55815	DI0301	Nicotine use disorder	[ICD-11: 6C4A]	Q15822	CHRNA2
T55815	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	Q15822	CHRNA2