Compound ID	CDAMM02205
Common name	Cimicifugoside H-1
IUPAC name	15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one
Molecular formula	C₃₅H₅₂O₉

Experimental data

Retention time	5.83
Adduct	[M+H]+
Actual mz	617.369
Theoretical mz	617.368
Error	1.33
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6125

Identifiers and class information

Inchi key	PYBFXJMIKJNNAJ-MTNJPPRDNA-N
Smiles	O=C(CC(C)C1C(=O)CC2(C3=CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC64CC36C(O)CC12C)C)C7OC7(C)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00045768
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	45934454
PlantCyc ID
UNPD ID	UNPD1648
Coconut ID	CNP0117041
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)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	10
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	616.79
Computed dipole moment(dipole)	5.719
Total solvent accessible surface area (SASA)	899.24
Hydrophobic component of SASA (FOSA)	680.337
Hydrophilic component of SASA (FISA)	203.155
Pie component of the SASA (PISA)	15.748
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1821.41
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	16.2
Free energy of solvation of dipole (dip^2/V)	0.01796
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0360304
Globularity descriptor (glob)	0.8021
Predicted polarizability in cubic angstroms (QPpolrz)	60.468
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.385
Predicted octanol/gas partition coefficient (QPlogPoct)	35.131
Predicted water/gas partition coefficient (QPlogPw)	22.982
Predicted octanol/water partition coefficient (QPlogPo/w)	2.3
Predicted aqueous solubility (QPlogS)	-5.143
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.956
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.809
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	117.322
Predicted brain/blood partition coefficient (QPlogBB)	-2.144
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	48.804
Predicted skin permeability, log Kp (QPlogKp)	-4.248
PM3 calculated ionization potential (IP(ev))	9.827
PM3 calculated electron affinity (EA(eV))	-0.388
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.029
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	64.49
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)	156.456
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names