Compound ID	CDAMM00844
Common name	Uvaricin
IUPAC name	1-[5-[5-[1-hydroxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate
Molecular formula	C₃₉H₆₈O₇

Experimental data

Retention time	19.7
Adduct	[M+Na]+
Actual mz	671.481
Theoretical mz	671.486
Error	7.47
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0577

Identifiers and class information

Inchi key	JQOYPOSGHDJFLI-QRHCLKORNA-N
Smiles	O=C1OC(C=C1CCCCCCCCCCCCC(O)C2OC(CC2)C3OC(CC3)C(OC(=O)C)CCCCCCCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00001330
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:9916
Pubchem Compound ID	4481060
PlantCyc ID
UNPD ID	UNPD167494
Coconut ID	CNP0165829
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	11
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)	26
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	648.962
Computed dipole moment(dipole)	5.451
Total solvent accessible surface area (SASA)	1343.91
Hydrophobic component of SASA (FOSA)	1179.42
Hydrophilic component of SASA (FISA)	131.149
Pie component of the SASA (PISA)	33.337
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2447.52
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	10.1
Free energy of solvation of dipole (dip^2/V)	0.0121416
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0075154
Globularity descriptor (glob)	0.653551
Predicted polarizability in cubic angstroms (QPpolrz)	75.419
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.634
Predicted octanol/gas partition coefficient (QPlogPoct)	30.91
Predicted water/gas partition coefficient (QPlogPw)	9.75
Predicted octanol/water partition coefficient (QPlogPo/w)	9.509
Predicted aqueous solubility (QPlogS)	-12.513
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.662
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.297
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	565.214
Predicted brain/blood partition coefficient (QPlogBB)	-3.05
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	267.006
Predicted skin permeability, log Kp (QPlogKp)	-1.323
PM3 calculated ionization potential (IP(ev))	10.31
PM3 calculated electron affinity (EA(eV))	0.447
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	2.059
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)	110.319
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SEA
P04637	TP53	Tumour suppressor p53/oncoprotein Mdm2	T15739	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T15739	DI0233	Lip/oral cavity/pharynx neoplasm	[ICD-11: 2B6E]	P04637	TP53
T15739	DI0323	Ovarian dysfunction	[ICD-11: 5A80]	P04637	TP53
T15739	DI0413	Transplant rejection	[ICD-11: NE84]	P04637	TP53