Compound ID	CDAMM00362
Common name	(R)-(+)-6'-hydroxy-7'-methoxybergamottin
IUPAC name	4-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one
Molecular formula	C₂₂H₂₆O₆

Experimental data

Retention time	59.255
Adduct	[M+H]+
Actual mz	387.184
Theoretical mz	387.18
Error	9.25
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1

Identifiers and class information

Inchi key	DXUCGAHPDLXISA-OUZLUOOSNA-N
Smiles	O=C1OC=2C=C3OC=CC3=C(OCC=C(C)CCC(O)C(OC)(C)C)C2C=C1
Superclass	Phenylpropanoids and polyketides
Class	Coumarins and derivatives

Plant source

Plumbago zeylanica Linn.

Baliospermum solanifolium (Burm.) Suresh

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:70474
Pubchem Compound ID	53316972
PlantCyc ID
UNPD ID	UNPD71915
Coconut ID
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)	9
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	386.444
Computed dipole moment(dipole)	9.849
Total solvent accessible surface area (SASA)	697.396
Hydrophobic component of SASA (FOSA)	356.443
Hydrophilic component of SASA (FISA)	105.025
Pie component of the SASA (PISA)	235.927
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1247.93
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.2
Free energy of solvation of dipole (dip^2/V)	0.0777315
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0088902
Globularity descriptor (glob)	0.803797
Predicted polarizability in cubic angstroms (QPpolrz)	40.262
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.471
Predicted octanol/gas partition coefficient (QPlogPoct)	18.784
Predicted water/gas partition coefficient (QPlogPw)	9.303
Predicted octanol/water partition coefficient (QPlogPo/w)	4.061
Predicted aqueous solubility (QPlogS)	-5.208
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.371
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.832
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	999.87
Predicted brain/blood partition coefficient (QPlogBB)	-1.063
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	494.64
Predicted skin permeability, log Kp (QPlogKp)	-1.76
PM3 calculated ionization potential (IP(ev))	9.079
PM3 calculated electron affinity (EA(eV))	1.081
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.401
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
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)	83.622
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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
O15554	KCNN4	Intermediate conductance calcium-activated potassium channel protein 4	T42724	SEA
P22460	KCNA5	Voltage-gated potassium channel subunit Kv1.5	T17569	SEA
P22001	KCNA3	Voltage-gated potassium channel subunit Kv1.3	T76914	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
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
T42724	DI0025	Alzheimer disease	[ICD-11: 8A20]	O15554	KCNN4
T42724	DI0087	Chronic pain	[ICD-11: MG30]	O15554	KCNN4
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