Compound ID	CDAMM02240
Common name	Dioseptemloside B
IUPAC name	3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
Molecular formula	C₃₃H₅₄O₉

Experimental data

Retention time	7.71
Adduct	[M+Na]+
Actual mz	617.365
Theoretical mz	617.366
Error	1.81
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5981

Identifiers and class information

Inchi key	SSKCHMMXHKDIIN-OPQVJCIXNA-N
Smiles	O=C1CC2C(CC=C3CC(O)CCC32C)C4CC(OC5OC(CO)C(O)C(O)C5O)C(C(C)C(O)CCC(C)C)C14C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00033779
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74336544
PlantCyc ID
UNPD ID	UNPD58484
Coconut ID	CNP0302300
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	594.784
Computed dipole moment(dipole)	3.507
Total solvent accessible surface area (SASA)	909.549
Hydrophobic component of SASA (FOSA)	652.155
Hydrophilic component of SASA (FISA)	230.652
Pie component of the SASA (PISA)	26.742
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1807.6
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	15.6
Free energy of solvation of dipole (dip^2/V)	0.0068032
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0420121
Globularity descriptor (glob)	0.788994
Predicted polarizability in cubic angstroms (QPpolrz)	57.452
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.109
Predicted octanol/gas partition coefficient (QPlogPoct)	36.446
Predicted water/gas partition coefficient (QPlogPw)	24.724
Predicted octanol/water partition coefficient (QPlogPo/w)	1.99
Predicted aqueous solubility (QPlogS)	-4.796
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.956
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.074
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	64.362
Predicted brain/blood partition coefficient (QPlogBB)	-2.75
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	25.505
Predicted skin permeability, log Kp (QPlogKp)	-4.332
PM3 calculated ionization potential (IP(ev))	9.859
PM3 calculated electron affinity (EA(eV))	-0.508
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.188
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	45.051
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)	162.041
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
Q15125	EBP	Anti-estrogen binding site (AEBS)	T25317	SEA
P08185	SERPINA6	Corticosteroid binding globulin	T88452	SEA
Q9UHC9	NPC1L1	Niemann-Pick C1-like protein 1	T33901	SEA
Q13133	NR1H3	LXR-alpha	T52297	SEA
Q15465	SHH	Sonic hedgehog protein (by homology)	T12075	SEA
P11413	G6PD	Glucose-6-phosphate 1-dehydrogenase	T63484	SEA
P05093	CYP17A1	Cytochrome P450 17A1	T89041	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P35398	RORA	Nuclear receptor ROR-alpha	T43206	SEA
P14679	TYR	Tyrosinase	T97035	SEA
O15439	ABCC4	Multidrug resistance protein 4	T39919	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25317	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q15125	EBP
T88452	DI0037	Asthma	[ICD-11: CA23]	P08185	SERPINA6
T88452	DI0339	Postoperative inflammation	[ICD-11: 1A00-CA43]	P08185	SERPINA6
T88452	DI0362	Respiratory system disease	[ICD-11: CB40-CB7Z]	P08185	SERPINA6
T33901	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q9UHC9	NPC1L1
T52297	DI0117	Depression	[ICD-11: 6A70-6A7Z]	Q13133	NR1H3
T63484	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P11413	G6PD
T89041	DI0346	Prostate cancer	[ICD-11: 2C82]	P05093	CYP17A1
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T43206	DI0235	Liver cancer	[ICD-11: 2C12]	P35398	RORA
T43206	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P35398	RORA
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR