Compound ID	CDAMM02362
Common name	Ixocarpalactone A
IUPAC name	15-[1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Molecular formula	C₂₈H₄₀O₈

Experimental data

Retention time	9.21
Adduct	[M+K]+
Actual mz	543.236
Theoretical mz	543.235
Error	2.1
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5356

Identifiers and class information

Inchi key	PHBPDHFIJFLEGD-UHFFFAOYNA-N
Smiles	O=C1OC(C(O)C(O)(C)C2C(O)CC3C4CC5OC65C(O)C=CC(=O)C6(C)C4CCC32C)C(C)C1C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0034393
KNApSAcK ID	C00031918
FooDB ID	FDB012779
DrugBank ID
ChEBI ID
Pubchem Compound ID	327287
PlantCyc ID
UNPD ID	UNPD160831
Coconut ID	CNP0291461
LipidMAPS ID	LMST01160011
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)	7
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	504.619
Computed dipole moment(dipole)	8.379
Total solvent accessible surface area (SASA)	724.673
Hydrophobic component of SASA (FOSA)	470.381
Hydrophilic component of SASA (FISA)	184.5
Pie component of the SASA (PISA)	69.792
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1441.92
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	12.85
Free energy of solvation of dipole (dip^2/V)	0.0486934
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0354643
Globularity descriptor (glob)	0.851758
Predicted polarizability in cubic angstroms (QPpolrz)	47.723
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.197
Predicted octanol/gas partition coefficient (QPlogPoct)	29.425
Predicted water/gas partition coefficient (QPlogPw)	20.164
Predicted octanol/water partition coefficient (QPlogPo/w)	1.623
Predicted aqueous solubility (QPlogS)	-4.02
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.352
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.264
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	176.314
Predicted brain/blood partition coefficient (QPlogBB)	-1.554
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	75.801
Predicted skin permeability, log Kp (QPlogKp)	-4.002
PM3 calculated ionization potential (IP(ev))	10.412
PM3 calculated electron affinity (EA(eV))	0.496
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.132
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	63.692
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)	140.708
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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