Compound ID	CDAMM02816
Common name	Schidigerasaponin B1
IUPAC name	16-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5\'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2\'-oxane]-10-one
Molecular formula	C₄₄H₆₈O₁₈

Experimental data

Retention time	23.91
Adduct	[M+Na]+
Actual mz	907.434
Theoretical mz	907.43
Error	4.39
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7801

Identifiers and class information

Inchi key	CIJLYOWWFYEYAN-UHFFFAOYNA-N
Smiles	O=C1CC2C(CCC3CC(OC4OC(CO)C(O)C(OC5OCC(O)C(O)C5O)C4OC6OC(CO)C(O)C(O)C6O)CCC32C)C7CC8OC9(OCC(=C)CC9)C(C)C8C17C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0035507
KNApSAcK ID
FooDB ID	FDB014197
DrugBank ID
ChEBI ID
Pubchem Compound ID	85212236
PlantCyc ID
UNPD ID	UNPD166051
Coconut ID	CNP0355485
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)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	885.01
Computed dipole moment(dipole)	5.345
Total solvent accessible surface area (SASA)	1138.97
Hydrophobic component of SASA (FOSA)	803.976
Hydrophilic component of SASA (FISA)	299.142
Pie component of the SASA (PISA)	35.855
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2388.62
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	29
Free energy of solvation of dipole (dip^2/V)	0.0119601
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0763846
Globularity descriptor (glob)	0.758723
Predicted polarizability in cubic angstroms (QPpolrz)	78.865
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.558
Predicted octanol/gas partition coefficient (QPlogPoct)	55.978
Predicted water/gas partition coefficient (QPlogPw)	42.735
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.584
Predicted aqueous solubility (QPlogS)	-3.87
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.219
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.607
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	14.426
Predicted brain/blood partition coefficient (QPlogBB)	-3.925
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5.065
Predicted skin permeability, log Kp (QPlogKp)	-5.274
PM3 calculated ionization potential (IP(ev))	9.987
PM3 calculated electron affinity (EA(eV))	-0.622
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-1.277
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	5.399
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)	267.994
Number of nitrogen and oxygen atoms (#NandO)	18
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
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P05023	ATP1A1	Sodium/potassium-transporting ATPase alpha-1 chain	T40800	SEA
P60568	IL2	Interleukin-2	T61698	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T40800	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	P05023	ATP1A1
T40800	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P05023	ATP1A1
T40800	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P05023	ATP1A1
T40800	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P05023	ATP1A1
T40800	DI0186	Hyperhidrosis	[ICD-11: EE00]	P05023	ATP1A1
T40800	DI0243	Malaria	[ICD-11: 1F40-1F45]	P05023	ATP1A1
T40800	DI0397	Supraventricular tachyarrhythmia	[ICD-11: BC81]	P05023	ATP1A1
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2