Compound ID	CDAMM00658
Common name	Cucurbitaglycoside B
IUPAC name	17-[2,6-dihydroxy-6-methyl-3-oxo-5-(7H-purin-6-ylamino)heptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
Molecular formula	C₄₁H₅₇N₅O₁₂

Experimental data

Retention time	4.01
Adduct	[M+Na]+
Actual mz	834.388
Theoretical mz	834.389
Error	0.98
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7692

Identifiers and class information

Inchi key	MREUELDSJSOJLT-IHMBJVBGNA-N
Smiles	O=C1C(OC2OC(CO)C(O)C(O)C2O)=CC3C(=CCC4C3(C(=O)CC5(C)C(C(O)CC45C)C(O)(C(=O)CC(NC6=NC=NC=7N=CNC76)C(O)(C)C)C)C)C1(C)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Piper longum L.

Piper retrofractum Vahl

External sources

HMDB ID
KNApSAcK ID	C00033736
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74336651
PlantCyc ID
UNPD ID	UNPD119371
Coconut ID	CNP0269610
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	13
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)	17
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	811.928
Computed dipole moment(dipole)	5.584
Total solvent accessible surface area (SASA)	1097.17
Hydrophobic component of SASA (FOSA)	605.884
Hydrophilic component of SASA (FISA)	358.976
Pie component of the SASA (PISA)	132.305
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2247.83
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	21.45
Free energy of solvation of dipole (dip^2/V)	0.0138705
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0552968
Globularity descriptor (glob)	0.756373
Predicted polarizability in cubic angstroms (QPpolrz)	74.152
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.324
Predicted octanol/gas partition coefficient (QPlogPoct)	49.182
Predicted water/gas partition coefficient (QPlogPw)	34.796
Predicted octanol/water partition coefficient (QPlogPo/w)	1.238
Predicted aqueous solubility (QPlogS)	-5.324
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.433
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.105
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.906
Predicted brain/blood partition coefficient (QPlogBB)	-4.644
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.234
Predicted skin permeability, log Kp (QPlogKp)	-6.037
PM3 calculated ionization potential (IP(ev))	8.456
PM3 calculated electron affinity (EA(eV))	0.305
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-0.396
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	5.91
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)	276.024
Number of nitrogen and oxygen atoms (#NandO)	17
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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