Compound ID	CDAMM01553
Common name	8-Hydroxyisocapnolactone-2\',3\'-diol
IUPAC name	7-[2,3-dihydroxy-3-methyl-4-(4-methylidene-5-oxooxolan-2-yl)butoxy]-8-hydroxychromen-2-one
Molecular formula	C₁₉H₂₀O₈

Experimental data

Retention time	0.36
Adduct	[M+H]+
Actual mz	377.122
Theoretical mz	377.123
Error	2.85
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3167

Identifiers and class information

Inchi key	TUZIOBDADOLYSB-YYRNIUEKNA-N
Smiles	O=C1OC=2C(O)=C(OCC(O)C(O)(C)CC3OC(=O)C(=C)C3)C=CC2C=C1
Superclass	Phenylpropanoids and polyketides
Class	Coumarins and derivatives

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00036023
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	44181736
PlantCyc ID
UNPD ID	UNPD146000
Coconut ID	CNP0274451
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)	10
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	376.362
Computed dipole moment(dipole)	8.696
Total solvent accessible surface area (SASA)	663.785
Hydrophobic component of SASA (FOSA)	209.575
Hydrophilic component of SASA (FISA)	248.527
Pie component of the SASA (PISA)	205.684
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1163.52
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	9.45
Free energy of solvation of dipole (dip^2/V)	0.0649991
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0246584
Globularity descriptor (glob)	0.805974
Predicted polarizability in cubic angstroms (QPpolrz)	35.954
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.913
Predicted octanol/gas partition coefficient (QPlogPoct)	22.378
Predicted water/gas partition coefficient (QPlogPw)	15.902
Predicted octanol/water partition coefficient (QPlogPo/w)	0.999
Predicted aqueous solubility (QPlogS)	-3.48
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.901
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.652
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	43.563
Predicted brain/blood partition coefficient (QPlogBB)	-2.59
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	16.726
Predicted skin permeability, log Kp (QPlogKp)	-4.415
PM3 calculated ionization potential (IP(ev))	9.13
PM3 calculated electron affinity (EA(eV))	0.904
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.442
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	62.13
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)	147.533
Number of nitrogen and oxygen atoms (#NandO)	8
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
O14980	XPO1	Exportin-1	T51407	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T51407	DI0234	Liposarcoma	[ICD-11: 2B59]	O14980	XPO1
T51407	DI0274	Multiple myeloma	[ICD-11: 2A83]	O14980	XPO1
T51407	DI0395	Stomach cancer	[ICD-11: 2B72]	O14980	XPO1