Compound ID	CDAMM02216
Common name	1,3-Diacetyl-24-epi-polacandrin
IUPAC name	[1-acetyloxy-12-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Molecular formula	C₃₄H₅₆O₇

Experimental data

Retention time	9.31
Adduct	[M+H]+
Actual mz	577.409
Theoretical mz	577.41
Error	2.38
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3146

Identifiers and class information

Inchi key	WSLDSLPNFRQNCB-MIGKZKCANA-N
Smiles	O=C(OC1CC(OC(=O)C)C2(C)C(CCC3(C)C2CC(O)C4C(CCC43C)C5(OC(CC5)C(O)(C)C)C)C1(C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00044411
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	72963960
PlantCyc ID
UNPD ID	UNPD94025
Coconut ID	CNP0329793
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	5
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	576.812
Computed dipole moment(dipole)	6.874
Total solvent accessible surface area (SASA)	842.674
Hydrophobic component of SASA (FOSA)	716.603
Hydrophilic component of SASA (FISA)	126.071
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1748.11
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	7.2
Free energy of solvation of dipole (dip^2/V)	0.027033
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0120834
Globularity descriptor (glob)	0.83282
Predicted polarizability in cubic angstroms (QPpolrz)	60.595
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.456
Predicted octanol/gas partition coefficient (QPlogPoct)	27.416
Predicted water/gas partition coefficient (QPlogPw)	11.523
Predicted octanol/water partition coefficient (QPlogPo/w)	6.257
Predicted aqueous solubility (QPlogS)	-8.007
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.962
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.237
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	631.491
Predicted brain/blood partition coefficient (QPlogBB)	-0.95
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	301.003
Predicted skin permeability, log Kp (QPlogKp)	-3.363
PM3 calculated ionization potential (IP(ev))	10.235
PM3 calculated electron affinity (EA(eV))	-0.996
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	1.709
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.786
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)	110.994
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
Q99814	EPAS1	Endothelial PAS domain-containing protein 1	T21123	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T21123	DI0019	Adrenomedullary hyperfunction	[ICD-11: 5A75]	Q99814	EPAS1