Compound ID	CDAMM02257
Common name	6-Desacetylscilliroside
IUPAC name	5-[6,8,14-trihydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Molecular formula	C₃₀H₄₂O₁₁

Experimental data

Retention time	10.42
Adduct	[M+K]+
Actual mz	617.236
Theoretical mz	617.236
Error	0.26
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0448

Identifiers and class information

Inchi key	XLCCXBCMWUOBIG-SIHFBMQNNA-N
Smiles	O=C1OC=C(C=C1)C2CCC3(O)C4(O)CC(O)C5=CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC23C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00032669
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	78178147
PlantCyc ID
UNPD ID	UNPD56424
Coconut ID	CNP0300397
LipidMAPS ID
NANPDB ID	NANPDB_2655

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)	10
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	578.655
Computed dipole moment(dipole)	8.206
Total solvent accessible surface area (SASA)	784.935
Hydrophobic component of SASA (FOSA)	404.215
Hydrophilic component of SASA (FISA)	286.273
Pie component of the SASA (PISA)	94.447
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1586.93
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	15.9
Free energy of solvation of dipole (dip^2/V)	0.0424286
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0535935
Globularity descriptor (glob)	0.838242
Predicted polarizability in cubic angstroms (QPpolrz)	51.836
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.029
Predicted octanol/gas partition coefficient (QPlogPoct)	37.246
Predicted water/gas partition coefficient (QPlogPw)	27.906
Predicted octanol/water partition coefficient (QPlogPo/w)	0.312
Predicted aqueous solubility (QPlogS)	-3.684
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.771
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.6
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	19.106
Predicted brain/blood partition coefficient (QPlogBB)	-2.755
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6.863
Predicted skin permeability, log Kp (QPlogKp)	-5.503
PM3 calculated ionization potential (IP(ev))	9.46
PM3 calculated electron affinity (EA(eV))	0.513
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.422
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	12.829
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)	185.856
Number of nitrogen and oxygen atoms (#NandO)	11
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
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1