Compound ID	CDAMM01823
Common name	Granaxylocarpin B
IUPAC name	[[1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]-[4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl]methyl] 2-methylbut-2-enoate
Molecular formula	C₃₂H₃₈O₁₀

Experimental data

Retention time	12.74
Adduct	[M+H]+
Actual mz	583.257
Theoretical mz	583.253
Error	6.04
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0998

Identifiers and class information

Inchi key	ZBJPDPDKXYNWFV-KPEUDGMGNA-N
Smiles	O=C1OC(C2=COC=C2)C3(C(=C1)C(O)(C(=O)CC3)C(OC(=O)C(=CC)C)C4=CC(C)(C)C(CC(=O)OC)C(C4=O)C)C
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00039288
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163033780
PlantCyc ID
UNPD ID	UNPD71397
Coconut ID	CNP0312964
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	7
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	582.646
Computed dipole moment(dipole)	12.731
Total solvent accessible surface area (SASA)	865.975
Hydrophobic component of SASA (FOSA)	554.346
Hydrophilic component of SASA (FISA)	175.54
Pie component of the SASA (PISA)	136.089
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1724.53
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	12.25
Free energy of solvation of dipole (dip^2/V)	0.0939826
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0141459
Globularity descriptor (glob)	0.803107
Predicted polarizability in cubic angstroms (QPpolrz)	59.667
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.532
Predicted octanol/gas partition coefficient (QPlogPoct)	29.513
Predicted water/gas partition coefficient (QPlogPw)	15.91
Predicted octanol/water partition coefficient (QPlogPo/w)	3.852
Predicted aqueous solubility (QPlogS)	-6.086
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.815
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.367
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	214.416
Predicted brain/blood partition coefficient (QPlogBB)	-1.673
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	93.652
Predicted skin permeability, log Kp (QPlogKp)	-3.603
PM3 calculated ionization potential (IP(ev))	9.681
PM3 calculated electron affinity (EA(eV))	0.831
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.479
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.268
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)	170.427
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names