Compound ID	CDAMM01642
Common name	Squadiolin A
IUPAC name	4-[17-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]-13,14,17-trihydroxyheptadecyl]-2-methyl-2H-furan-5-one
Molecular formula	C₃₇H₆₈O₈

Experimental data

Retention time	11.72
Adduct	[M+K]+
Actual mz	679.455
Theoretical mz	679.454
Error	1.09
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2719

Identifiers and class information

Inchi key	HCSSMEMSGLDFIN-OQCGAIAFNA-N
Smiles	O=C1OC(C=C1CCCCCCCCCCCCC(O)C(O)CCC(O)C2OC(CC2)C(O)CCCC(O)CCCCCC)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	C00040360
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74342841
PlantCyc ID
UNPD ID	UNPD174365
Coconut ID	CNP0242820
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	33
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	640.939
Computed dipole moment(dipole)	9.611
Total solvent accessible surface area (SASA)	1303.82
Hydrophobic component of SASA (FOSA)	1029.52
Hydrophilic component of SASA (FISA)	241.602
Pie component of the SASA (PISA)	32.702
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2363.01
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	13.2
Free energy of solvation of dipole (dip^2/V)	0.039088
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0226381
Globularity descriptor (glob)	0.658045
Predicted polarizability in cubic angstroms (QPpolrz)	67.537
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.389
Predicted octanol/gas partition coefficient (QPlogPoct)	36.339
Predicted water/gas partition coefficient (QPlogPw)	17.768
Predicted octanol/water partition coefficient (QPlogPo/w)	6.154
Predicted aqueous solubility (QPlogS)	-8.896
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.937
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.221
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	50.675
Predicted brain/blood partition coefficient (QPlogBB)	-5.145
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	19.696
Predicted skin permeability, log Kp (QPlogKp)	-2.689
PM3 calculated ionization potential (IP(ev))	10.602
PM3 calculated electron affinity (EA(eV))	0.452
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.603
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	67.573
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)	151.05
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
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