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

Details

• Internal ID: 7e14d854-a06a-4183-873b-c9a978e0ed3f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
• IUPAC Name: [(3S,5S,6R,8S,9R,10S,13R,14R,17R)-3-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
• InChI: InChI=1S/C45H68O21/c1-19-36(65-40-34(54)32(52)37(27(17-47)64-40)66-39-33(53)31(51)30(50)26(16-46)63-39)38(58-5)35(55)41(60-19)62-22-8-11-42(3)24(14-22)25(61-20(2)48)15-44(56)28(42)10-12-43(4)23(9-13-45(43,44)57)21-6-7-29(49)59-18-21/h6-7,18-19,22-28,30-41,46-47,50-57H,8-17H2,1-5H3/t19-,22-,23+,24+,25+,26+,27+,28+,30+,31-,32+,33+,34+,35-,36-,37+,38-,39-,40-,41-,42-,43+,44-,45+/m0/s1
• InChI Key: XWKNOBXBRQPMTE-HQFIBFMMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₆₈O₂₁
• Molecular Weight: 945.00 g/mol
• Exact Mass: 944.42530917 g/mol
• Topological Polar Surface Area (TPSA): 320.00 Ų
• XlogP: -2.40

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	98.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.62%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.23%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.28%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.62%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.15%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.95%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.86%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.49%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.45%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.21%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.05%	95.56%
CHEMBL1914	P06276	Butyrylcholinesterase	87.26%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.32%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.90%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	84.12%	95.93%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.64%	97.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.52%	89.67%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.15%	91.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.85%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.49%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.34%	95.89%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.49%	89.44%

Plants that contains it

• Drimia maritima

Cross-Links

• PubChem: 163014914
• LOTUS: LTS0083283
• wikiData: Q105343523