Compound ID	CDAMM00473
Common name	Epioxylubimin
IUPAC name	7,8-dihydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde
Molecular formula	C₁₅H₂₄O₃

Experimental data

Retention time	10.46
Adduct	[M+H]+
Actual mz	253.182
Theoretical mz	253.18
Error	5.62
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.6148

Identifiers and class information

Inchi key	YIGYYGXJIDAEOF-UHFFFAOYNA-N
Smiles	O=CC1CC(O)C(O)C(C)C21CCC(C(=C)C)C2
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Piper longum L.

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0035613
KNApSAcK ID
FooDB ID	FDB014316
DrugBank ID
ChEBI ID	CHEBI:85160
Pubchem Compound ID	14565572
PlantCyc ID	CPD-4744
UNPD ID	UNPD138666
Coconut ID	CNP0263271
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)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	252.353
Computed dipole moment(dipole)	3.579
Total solvent accessible surface area (SASA)	487.969
Hydrophobic component of SASA (FOSA)	321.778
Hydrophilic component of SASA (FISA)	137.701
Pie component of the SASA (PISA)	28.49
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	872.301
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	5.4
Free energy of solvation of dipole (dip^2/V)	0.0146849
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0156501
Globularity descriptor (glob)	0.904796
Predicted polarizability in cubic angstroms (QPpolrz)	26.459
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.173
Predicted octanol/gas partition coefficient (QPlogPoct)	14.332
Predicted water/gas partition coefficient (QPlogPw)	9.39
Predicted octanol/water partition coefficient (QPlogPo/w)	1.531
Predicted aqueous solubility (QPlogS)	-2.747
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.209
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.208
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	489.872
Predicted brain/blood partition coefficient (QPlogBB)	-0.799
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	228.753
Predicted skin permeability, log Kp (QPlogKp)	-3.573
PM3 calculated ionization potential (IP(ev))	9.998
PM3 calculated electron affinity (EA(eV))	-0.613
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.155
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	84.057
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)	73.937
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names