Compound ID	CDAMM01774
Common name	Uvarigranin
IUPAC name	[3-hydroxy-1-[5-(1-hydroxytridecyl)oxolan-2-yl]-15-(2-methyl-5-oxo-2H-furan-4-yl)pentadecyl] acetate
Molecular formula	C₃₉H₇₀O₇

Experimental data

Retention time	17.12
Adduct	[M+H]+
Actual mz	651.52
Theoretical mz	651.519
Error	0.96
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8312

Identifiers and class information

Inchi key	FPQIHOHGIGXPEO-TYFKKKCFNA-N
Smiles	O=C1OC(C=C1CCCCCCCCCCCCC(O)CC(OC(=O)C)C2OC(CC2)C(O)CCCCCCCCCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00044367
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	133561687
PlantCyc ID
UNPD ID	UNPD155504
Coconut ID	CNP0225937
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	12
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)	31
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	650.978
Computed dipole moment(dipole)	6.653
Total solvent accessible surface area (SASA)	1354.94
Hydrophobic component of SASA (FOSA)	1158.91
Hydrophilic component of SASA (FISA)	169.635
Pie component of the SASA (PISA)	26.399
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2451.64
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	10.1
Free energy of solvation of dipole (dip^2/V)	0.0180535
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0105418
Globularity descriptor (glob)	0.648956
Predicted polarizability in cubic angstroms (QPpolrz)	72.308
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.272
Predicted octanol/gas partition coefficient (QPlogPoct)	31.322
Predicted water/gas partition coefficient (QPlogPw)	10.353
Predicted octanol/water partition coefficient (QPlogPo/w)	9.096
Predicted aqueous solubility (QPlogS)	-11.809
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.615
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.338
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	243.92
Predicted brain/blood partition coefficient (QPlogBB)	-3.99
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	107.656
Predicted skin permeability, log Kp (QPlogKp)	-1.577
PM3 calculated ionization potential (IP(ev))	10.525
PM3 calculated electron affinity (EA(eV))	0.432
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	1.805
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	122.056
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names