Stephanoside E

Details

• Internal ID: 7930e933-3527-4c8d-bef7-d6a3f7fa4777
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17R)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2-(methylamino)benzoate
• InChI: InChI=1S/C52H79NO18/c1-26-41(55)45(63-11)42(56)47(66-26)71-44-28(3)65-40(24-36(44)62-10)70-43-27(2)64-39(23-35(43)61-9)69-32-17-18-48(6)31(22-32)16-19-51(59)37(48)25-38(68-30(5)54)49(7)50(58,20-21-52(49,51)60)29(4)67-46(57)33-14-12-13-15-34(33)53-8/h12-16,26-29,32,35-45,47,53,55-56,58-60H,17-25H2,1-11H3/t26-,27-,28-,29+,32+,35+,36+,37-,38-,39+,40+,41-,42-,43-,44-,45+,47+,48+,49-,50+,51+,52-/m1/s1
• InChI Key: FUOONZNBYOHCHK-XNXYDUSLSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₉NO₁₈
• Molecular Weight: 1006.20 g/mol
• Exact Mass: 1005.52971467 g/mol
• Topological Polar Surface Area (TPSA): 249.00 Ų
• XlogP: 3.30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.95%	98.95%
CHEMBL1914	P06276	Butyrylcholinesterase	94.29%	95.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.23%	95.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.45%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.02%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.45%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.32%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.20%	95.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.66%	83.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	89.58%	100.00%
CHEMBL5028	O14672	ADAM10	89.46%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.22%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.97%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	88.61%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.08%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.93%	99.23%
CHEMBL255	P29275	Adenosine A2b receptor	86.87%	98.59%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.33%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.17%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.94%	94.45%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	84.93%	96.39%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.62%	92.62%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	84.47%	85.83%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.17%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.00%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.23%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.91%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	82.78%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.69%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.61%	89.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.00%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.10%	94.08%

Plants that contains it

• Jasminanthes mucronata

Cross-Links

• PubChem: 102003232
• LOTUS: LTS0127430
• wikiData: Q105001892