Compound ID	CDAMM02273
Common name	34-epi-Donhepocin
IUPAC name	3-(2,8,13,14,17,18-hexahydroxytriacontyl)-5-hydroxy-5-methylfuran-2-one
Molecular formula	C₃₅H₆₆O₉

Experimental data

Retention time	13.4
Adduct	[M+H]+
Actual mz	631.477
Theoretical mz	631.478
Error	1.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6432

Identifiers and class information

Inchi key	KFVHJOURCDULTC-SOVVIMAMNA-N
Smiles	O=C1OC(O)(C=C1CC(O)CCCCCC(O)CCCCC(O)C(O)CCC(O)C(O)CCCCCCCCCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00042111
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85278315
PlantCyc ID
UNPD ID	UNPD82174
Coconut ID	CNP0321023
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)	36
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	630.901
Computed dipole moment(dipole)	6.434
Total solvent accessible surface area (SASA)	1226.72
Hydrophobic component of SASA (FOSA)	914.861
Hydrophilic component of SASA (FISA)	292.204
Pie component of the SASA (PISA)	19.66
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2280.98
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	13.95
Free energy of solvation of dipole (dip^2/V)	0.0181479
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0300868
Globularity descriptor (glob)	0.683124
Predicted polarizability in cubic angstroms (QPpolrz)	62.203
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.653
Predicted octanol/gas partition coefficient (QPlogPoct)	37.832
Predicted water/gas partition coefficient (QPlogPw)	20.844
Predicted octanol/water partition coefficient (QPlogPo/w)	4.619
Predicted aqueous solubility (QPlogS)	-6.495
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.229
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.753
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	16.785
Predicted brain/blood partition coefficient (QPlogBB)	-5.781
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5.966
Predicted skin permeability, log Kp (QPlogKp)	-3.379
PM3 calculated ionization potential (IP(ev))	10.778
PM3 calculated electron affinity (EA(eV))	0.602
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.009
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	49.995
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)	184.695
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	3

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