Compound ID	CDAMM00431
Common name	Karaviloside III;(+)-Karavilagenin B 3-alloside
IUPAC name	2-(hydroxymethyl)-6-[[17-(6-hydroxy-6-methylhept-4-en-2-yl)-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
Molecular formula	C₃₇H₆₂O₈

Experimental data

Retention time	6.65
Adduct	[M+H]+
Actual mz	635.46
Theoretical mz	635.451
Error	13.1
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2149

Identifiers and class information

Inchi key	SQGCPGUUCGINMK-CWWNQMEKNA-N
Smiles	OCC1OC(OC2CCC3C(=CC(OC)C4C3(C)CCC5(C)C(CCC45C)C(C)CC=CC(O)(C)C)C2(C)C)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Bacopa monnieri (L.) Pennell

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00030601
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73241658
PlantCyc ID
UNPD ID	UNPD158309
Coconut ID	CNP0202365
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	634.892
Computed dipole moment(dipole)	6.063
Total solvent accessible surface area (SASA)	992.302
Hydrophobic component of SASA (FOSA)	794.033
Hydrophilic component of SASA (FISA)	186.189
Pie component of the SASA (PISA)	12.08
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1990.95
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	12.65
Free energy of solvation of dipole (dip^2/V)	0.0184627
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0285057
Globularity descriptor (glob)	0.771308
Predicted polarizability in cubic angstroms (QPpolrz)	65.292
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.213
Predicted octanol/gas partition coefficient (QPlogPoct)	36.078
Predicted water/gas partition coefficient (QPlogPw)	20.371
Predicted octanol/water partition coefficient (QPlogPo/w)	4.614
Predicted aqueous solubility (QPlogS)	-7.123
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.834
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.29
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	169.929
Predicted brain/blood partition coefficient (QPlogBB)	-2.306
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	72.839
Predicted skin permeability, log Kp (QPlogKp)	-3.66
PM3 calculated ionization potential (IP(ev))	9.367
PM3 calculated electron affinity (EA(eV))	-1.157
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.774
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	80.921
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)	123.711
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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
P60568	IL2	Interleukin-2	T61698	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2