Compound ID	CDAMM02951
Common name	Cyclocanthoside A
IUPAC name	2-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
Molecular formula	C₃₅H₆₀O₉

Experimental data

Retention time	10.35
Adduct	[M+H]+
Actual mz	625.435
Theoretical mz	625.431
Error	5.31
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.113

Identifiers and class information

Inchi key	WWWSFRYQXBVZOD-FXPVXXKYNA-N
Smiles	OC1COC(OC2CCC34CC54CCC6(C)C(C(O)CC6(C)C5CC(O)C3C2(C)C)C(C)CCC(O)C(O)(C)C)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID	C00041467
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	15601668
PlantCyc ID
UNPD ID	UNPD130321
Coconut ID	CNP0166981
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	14
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	624.854
Computed dipole moment(dipole)	8.096
Total solvent accessible surface area (SASA)	938.515
Hydrophobic component of SASA (FOSA)	696.885
Hydrophilic component of SASA (FISA)	241.63
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1892.13
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	14.35
Free energy of solvation of dipole (dip^2/V)	0.0346426
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0404538
Globularity descriptor (glob)	0.788299
Predicted polarizability in cubic angstroms (QPpolrz)	60.58
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.947
Predicted octanol/gas partition coefficient (QPlogPoct)	38.752
Predicted water/gas partition coefficient (QPlogPw)	24.92
Predicted octanol/water partition coefficient (QPlogPo/w)	2.674
Predicted aqueous solubility (QPlogS)	-5.442
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.504
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.958
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	50.643
Predicted brain/blood partition coefficient (QPlogBB)	-2.873
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	19.683
Predicted skin permeability, log Kp (QPlogKp)	-4.629
PM3 calculated ionization potential (IP(ev))	10.19
PM3 calculated electron affinity (EA(eV))	-1.918
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.139
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	47.192
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)	152.185
Number of nitrogen and oxygen atoms (#NandO)	9
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
P07900	HSP90AA1	Heat shock protein HSP 90-alpha	T18477	SwissTargetPrediction
P49810	PSEN2	Gamma-secretase	T99204	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T18477	DI0015	Acute upper respiratory infection	[ICD-11: CA07]	P07900	HSP90AA1
T18477	DI0037	Asthma	[ICD-11: CA23]	P07900	HSP90AA1
T99204	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P49810	PSEN2
T99204	DI0380	Shoulder lesion	[ICD-11: FB53]	P49810	PSEN2
T99204	DI0390	Soft tissue disorder	[ICD-11: FB56]	P49810	PSEN2