[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-[(1R,4S,5R,7S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate

Details

• Internal ID: d91aea87-615b-44ef-97e8-ab4a29b057bf
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(1S,3R,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-[(1R,4S,5R,7S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC(CC2=CCC3C4CCC(C4(CCC3C12C)C)C5CC6(CC5OC(=O)C6(C)O)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O
• SMILES (Isomeric): CC(=O)O[C@H]1C[C@@H](CC2=CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@@]12C)C)[C@@H]5C[C@@]6(C[C@H]5OC(=O)[C@@]6(C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
• InChI: InChI=1S/C42H64O16/c1-18(45)53-29-13-20(54-37-35(33(49)31(47)28(17-44)56-37)58-36-34(50)32(48)30(46)27(16-43)55-36)12-19-6-7-21-23-8-9-24(40(23,3)11-10-25(21)41(19,29)4)22-14-39(2)15-26(22)57-38(51)42(39,5)52/h6,20-37,43-44,46-50,52H,7-17H2,1-5H3/t20-,21+,22+,23+,24-,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36+,37-,39-,40+,41+,42-/m1/s1
• InChI Key: OBVMIEPTQDFTDK-YXIWRMAGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₄O₁₆
• Molecular Weight: 824.90 g/mol
• Exact Mass: 824.41943595 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: 1.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.17%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.96%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.53%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.72%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.45%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.63%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.43%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.37%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	90.53%	92.50%
CHEMBL1937	Q92769	Histone deacetylase 2	88.80%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.61%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.42%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.69%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.48%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.02%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.47%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.42%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.60%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.91%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.39%	97.14%
CHEMBL2581	P07339	Cathepsin D	80.44%	98.95%

Plants that contains it

• Tubocapsicum anomalum

Cross-Links

• PubChem: 102145770
• LOTUS: LTS0128430
• wikiData: Q105123667