[(3S,5S,6R,8S,9R,10S,12R,13S,14R,17R)-8,12,14-trihydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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: b241066d-aec4-4259-b680-315310d8ad19
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
• IUPAC Name: [(3S,5S,6R,8S,9R,10S,12R,13S,14R,17R)-8,12,14-trihydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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/C39H58O17/c1-17-32(56-34-30(46)29(45)28(44)24(15-40)55-34)33(50-5)31(47)35(52-17)54-20-8-10-36(3)22(12-20)23(53-18(2)41)14-38(48)25(36)13-26(42)37(4)21(9-11-39(37,38)49)19-6-7-27(43)51-16-19/h6-7,16-17,20-26,28-35,40,42,44-49H,8-15H2,1-5H3/t17-,20-,21+,22+,23+,24+,25+,26+,28+,29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39+/m0/s1
• InChI Key: YYYAOINGISELNO-AMGCECFPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₈O₁₇
• Molecular Weight: 798.90 g/mol
• Exact Mass: 798.36740038 g/mol
• Topological Polar Surface Area (TPSA): 261.00 Ų
• XlogP: -1.20

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	98.85%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.49%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.79%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.24%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.47%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.21%	89.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	91.08%	89.44%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.37%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.02%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.24%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.90%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.24%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.03%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.97%	91.24%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.44%	89.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.75%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.62%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.61%	96.00%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	84.61%	85.49%
CHEMBL1937	Q92769	Histone deacetylase 2	83.87%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.63%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.53%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.32%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	80.13%	92.50%

Plants that contains it

• Drimia maritima

Cross-Links

• PubChem: 163005013
• LOTUS: LTS0073227
• wikiData: Q105369004