Compound ID	CDAMM02451
Common name	Sachaliside 2
IUPAC name	2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₃₀H₃₂O₁₂

Experimental data

Retention time	0.47
Adduct	[2M+K]+
Actual mz	1207.34
Theoretical mz	1207.34
Error	1.53
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5956

Identifiers and class information

Inchi key	DUZQFCJYWSXVJS-DWZKGKKHNA-N
Smiles	OC1=CC=C(C=C1)C=CCC=2C(O)=C3C(OC(C4=CC=C(O)C(O)=C4)C(O)C3)=CC2OC5OC(CO)C(O)C(O)C5O
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00008967
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74977162
PlantCyc ID
UNPD ID	UNPD100767
Coconut ID	CNP0296166
LipidMAPS ID	LMPK12020045
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	15
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	584.576
Computed dipole moment(dipole)	7.193
Total solvent accessible surface area (SASA)	802.418
Hydrophobic component of SASA (FOSA)	224.293
Hydrophilic component of SASA (FISA)	313.167
Pie component of the SASA (PISA)	264.959
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1576.81
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	14.7
Free energy of solvation of dipole (dip^2/V)	0.0328127
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0549589
Globularity descriptor (glob)	0.81649
Predicted polarizability in cubic angstroms (QPpolrz)	49.849
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.883
Predicted octanol/gas partition coefficient (QPlogPoct)	38.813
Predicted water/gas partition coefficient (QPlogPw)	29.935
Predicted octanol/water partition coefficient (QPlogPo/w)	0.305
Predicted aqueous solubility (QPlogS)	-3.163
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.825
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.765
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	10.62
Predicted brain/blood partition coefficient (QPlogBB)	-3.472
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3.638
Predicted skin permeability, log Kp (QPlogKp)	-4.918
PM3 calculated ionization potential (IP(ev))	8.587
PM3 calculated electron affinity (EA(eV))	-0.017
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-0.653
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	8.222
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)	209.638
Number of nitrogen and oxygen atoms (#NandO)	12
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
P01112	HRAS	Transforming protein p21/H-Ras-1	T71081	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P49763	PGF	Placenta growth factor	T70792	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	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
T70792	DI0095	Colorectal cancer	[ICD-11: 2B91]	P49763	PGF
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1