Compound ID	CDAMM02467
Common name	Suffruticoside E
IUPAC name	1-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-4-methoxyphenyl]ethanone
Molecular formula	C₂₆H₃₈O₁₇

Experimental data

Retention time	0.38
Adduct	[2M+K]+
Actual mz	1283.38
Theoretical mz	1283.39
Error	0.9
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5592

Identifiers and class information

Inchi key	WMSOAFSOTCAHGJ-ADPHHLIGNA-N
Smiles	O=C(C1=CC=C(OC)C=C1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C2O)C
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00033400
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85098069
PlantCyc ID
UNPD ID	UNPD139742
Coconut ID	CNP0185254
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	19
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	622.576
Computed dipole moment(dipole)	4.966
Total solvent accessible surface area (SASA)	832.958
Hydrophobic component of SASA (FOSA)	447.066
Hydrophilic component of SASA (FISA)	308.28
Pie component of the SASA (PISA)	77.612
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1657.7
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	27.3
Free energy of solvation of dipole (dip^2/V)	0.0148745
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0983243
Globularity descriptor (glob)	0.81323
Predicted polarizability in cubic angstroms (QPpolrz)	48.729
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.238
Predicted octanol/gas partition coefficient (QPlogPoct)	44.537
Predicted water/gas partition coefficient (QPlogPw)	40.229
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.565
Predicted aqueous solubility (QPlogS)	-0.828
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.472
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.924
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	11.816
Predicted brain/blood partition coefficient (QPlogBB)	-3.689
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4.082
Predicted skin permeability, log Kp (QPlogKp)	-5.104
PM3 calculated ionization potential (IP(ev))	9.235
PM3 calculated electron affinity (EA(eV))	0.245
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-2.077
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	258.922
Number of nitrogen and oxygen atoms (#NandO)	17
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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
Q16790	CA9	Carbonic anhydrase IX	T64567	SEA
P00915	CA1	Carbonic anhydrase I	T13201	SEA
P34913	EPHX2	Epoxide hydratase	T35734	SwissTargetPrediction
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
Q9BZP6	CHIA	Acidic mammalian chitinase (by homology)	T51597	SEA
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
Q9Y251	HPSE	Heparanase	T47623	SEA
P35346	SSTR5	Somatostatin receptor 5	T64830	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P20916	MAG	Myelin-associated glycoprotein (by homology)	T95286	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P09382	LGALS1	Galectin-1	T09544	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T13201	DI0166	Glaucoma	[ICD-11: 9C61]	P00915	CA1
T13201	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00915	CA1
T35734	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P34913	EPHX2
T35734	DI0190	Hypertension	[ICD-11: BA00-BA04]	P34913	EPHX2
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
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
T47623	DI0020	African trypanosomiasis	[ICD-11: 1F51]	Q9Y251	HPSE
T47623	DI0310	Ocular disease	[ICD-11: N.A.]	Q9Y251	HPSE
T64830	DI0108	Cushing syndrome	[ICD-11: 5A70]	P35346	SSTR5
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
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
T95286	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P20916	MAG
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1