Compound ID	CDAMM00933
Common name	Goyaglycoside c
IUPAC name	2-(hydroxymethyl)-6-[[19-methoxy-8-(6-methoxy-6-methylhept-4-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
Molecular formula	C₃₈H₆₂O₉

Experimental data

Retention time	20.3
Adduct	[M+K]+
Actual mz	701.41
Theoretical mz	701.402
Error	10.75
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1225

Identifiers and class information

Inchi key	JYKQEJLWLRMCRC-MHWRWJLKNA-N
Smiles	OCC1OC(OC2CCC3C4(OC(OC)C53CCC6(C)C(CCC6(C)C5C=C4)C(C)CC=CC(OC)(C)C)C2(C)C)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0038349
KNApSAcK ID	C00030425
FooDB ID	FDB017685
DrugBank ID
ChEBI ID
Pubchem Compound ID	85165310
PlantCyc ID
UNPD ID	UNPD24869
Coconut ID	CNP0127546
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)	13
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	662.902
Computed dipole moment(dipole)	4.12
Total solvent accessible surface area (SASA)	892.396
Hydrophobic component of SASA (FOSA)	746.75
Hydrophilic component of SASA (FISA)	123.08
Pie component of the SASA (PISA)	22.566
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1917.91
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	13.4
Free energy of solvation of dipole (dip^2/V)	0.0088524
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0300315
Globularity descriptor (glob)	0.83655
Predicted polarizability in cubic angstroms (QPpolrz)	62.469
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.386
Predicted octanol/gas partition coefficient (QPlogPoct)	33.951
Predicted water/gas partition coefficient (QPlogPw)	19.047
Predicted octanol/water partition coefficient (QPlogPo/w)	4.589
Predicted aqueous solubility (QPlogS)	-5.391
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.241
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.284
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	674.115
Predicted brain/blood partition coefficient (QPlogBB)	-1.392
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	323.022
Predicted skin permeability, log Kp (QPlogKp)	-2.46
PM3 calculated ionization potential (IP(ev))	9.677
PM3 calculated electron affinity (EA(eV))	-0.916
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.613
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.485
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)	114.13
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™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