(1S,2S,4S,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one

Details

• Internal ID: 857f4ad6-ebee-466b-b451-bd533a014b8f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (1S,2S,4S,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one
• InChI: InChI=1S/C51H80O28/c1-16-29-24(70-44(16)68)9-20-18-5-4-17-8-23(21(56)10-51(17,3)19(18)6-7-50(20,29)2)71-46-38(66)35(63)40(28(14-55)75-46)76-49-43(42(33(61)27(13-54)74-49)78-45-36(64)30(58)22(57)15-69-45)79-48-39(67)41(32(60)26(12-53)73-48)77-47-37(65)34(62)31(59)25(11-52)72-47/h4,16,18-43,45-49,52-67H,5-15H2,1-3H3/t16-,18+,19-,20-,21+,22+,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-,42-,43+,45-,46+,47-,48-,49-,50-,51-/m0/s1
• InChI Key: VJVXEDWJFVNCJF-FEIWAIHWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₀O₂₈
• Molecular Weight: 1141.20 g/mol
• Exact Mass: 1140.48361189 g/mol
• Topological Polar Surface Area (TPSA): 442.00 Ų
• XlogP: -5.10

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	98.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.47%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.21%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.37%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.09%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.91%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	92.62%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	91.84%	92.50%
CHEMBL204	P00734	Thrombin	91.18%	96.01%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.68%	91.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.61%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.20%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.54%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.01%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	86.47%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.41%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.99%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.23%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.43%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.21%	97.33%
CHEMBL1914	P06276	Butyrylcholinesterase	83.13%	95.00%
CHEMBL2581	P07339	Cathepsin D	81.62%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.63%	96.77%
CHEMBL1871	P10275	Androgen Receptor	80.15%	96.43%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.15%	95.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.07%	94.80%

Plants that contains it

• Cestrum nocturnum

Cross-Links

• PubChem: 11967644
• LOTUS: LTS0122384
• wikiData: Q105287554