Compound ID	CDAMM02299
Common name	(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid
IUPAC name	6-(3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-2-enoic acid
Molecular formula	C₃₄H₄₈O₇

Experimental data

Retention time	3.7
Adduct	[M+H]+
Actual mz	569.348
Theoretical mz	569.347
Error	1.1
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0734

Identifiers and class information

Inchi key	RUEBMBLFAJUSGD-JZJYNLBNNA-N
Smiles	O=C(O)C(=CC(=O)CC(C)C1CC(OC(=O)C)C2(C3=CCC4C(C3=CCC12C)(C)CCC(OC(=O)C)C4(C)C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0035388
KNApSAcK ID
FooDB ID	FDB014063
DrugBank ID
ChEBI ID
Pubchem Compound ID	162958732
PlantCyc ID
UNPD ID	UNPD172688
Coconut ID	CNP0229760
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	568.749
Computed dipole moment(dipole)	8.779
Total solvent accessible surface area (SASA)	877.727
Hydrophobic component of SASA (FOSA)	640.376
Hydrophilic component of SASA (FISA)	216.865
Pie component of the SASA (PISA)	20.486
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1762.95
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	8
Free energy of solvation of dipole (dip^2/V)	0.0437145
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0091145
Globularity descriptor (glob)	0.804079
Predicted polarizability in cubic angstroms (QPpolrz)	59.458
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.327
Predicted octanol/gas partition coefficient (QPlogPoct)	26.466
Predicted water/gas partition coefficient (QPlogPw)	11.026
Predicted octanol/water partition coefficient (QPlogPo/w)	6.044
Predicted aqueous solubility (QPlogS)	-7.868
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.756
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.992
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	22.028
Predicted brain/blood partition coefficient (QPlogBB)	-2.155
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10.18
Predicted skin permeability, log Kp (QPlogKp)	-4.676
PM3 calculated ionization potential (IP(ev))	8.991
PM3 calculated electron affinity (EA(eV))	0.863
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	1.306
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	60.452
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)	141.473
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)	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