Compound ID	CDAMM00487
Common name	trans-O-Methylgrandmarin
IUPAC name	9-hydroxy-5,10-dimethoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
Molecular formula	C₁₆H₁₈O₆

Experimental data

Retention time	7.63
Adduct	[M+H]+
Actual mz	307.114
Theoretical mz	307.117
Error	11.97
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.6384

Identifiers and class information

Inchi key	NACAFQOYZHTCHZ-UHFFFAOYNA-N
Smiles	O=C1OC2=C(C=C1)C(OC)=CC=3OC(C)(C)C(O)C(OC)C32
Superclass	Phenylpropanoids and polyketides
Class	Coumarins and derivatives

Plant source

Piper longum L.

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0039031
KNApSAcK ID	C00019964
FooDB ID	FDB018527
DrugBank ID
ChEBI ID
Pubchem Compound ID	14429496
PlantCyc ID
UNPD ID	UNPD177337
Coconut ID	CNP0289074
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)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	306.315
Computed dipole moment(dipole)	5.797
Total solvent accessible surface area (SASA)	543.281
Hydrophobic component of SASA (FOSA)	324.766
Hydrophilic component of SASA (FISA)	96.831
Pie component of the SASA (PISA)	121.684
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	951.628
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	7.4
Free energy of solvation of dipole (dip^2/V)	0.0353149
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0136209
Globularity descriptor (glob)	0.861229
Predicted polarizability in cubic angstroms (QPpolrz)	31.166
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.845
Predicted octanol/gas partition coefficient (QPlogPoct)	15.766
Predicted water/gas partition coefficient (QPlogPw)	10.605
Predicted octanol/water partition coefficient (QPlogPo/w)	1.676
Predicted aqueous solubility (QPlogS)	-3.109
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.177
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.358
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1195.79
Predicted brain/blood partition coefficient (QPlogBB)	-0.488
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	600.186
Predicted skin permeability, log Kp (QPlogKp)	-2.587
PM3 calculated ionization potential (IP(ev))	9.056
PM3 calculated electron affinity (EA(eV))	0.71
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.32
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.845
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)	80.202
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)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
Q08499	PDE4D	Phosphodiesterase 4D	T02001	SEA
O60706	ABCC9	Sulfonylurea receptor 2	T02777	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T02001	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	Q08499	PDE4D
T02777	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	O60706	ABCC9
T02777	DI0030	Angina pectoris	[ICD-11: BA40]	O60706	ABCC9
T02777	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	O60706	ABCC9