4-[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Details

• Internal ID: 2bc274df-1b68-41b6-8b5a-7e93c136d17e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• InChI: InChI=1S/C41H64O14/c1-19-35(46)28(42)16-33(50-19)54-37-21(3)52-34(18-30(37)44)55-36-20(2)51-32(17-29(36)43)53-23-8-11-39(4)22(14-23)6-7-26-27(39)15-31(45)40(5)25(9-12-41(26,40)48)24-10-13-49-38(24)47/h10,19-23,25-37,42-46,48H,6-9,11-18H2,1-5H3/t19-,20-,21-,22-,23+,25-,26-,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,39+,40+,41+/m1/s1
• InChI Key: HXJRGSFMHNTBIK-UFQNXWCKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₄O₁₄
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.42960671 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 1.70

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	98.11%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.39%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.55%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.53%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.03%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.55%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.66%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.15%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.47%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.18%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.71%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.58%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.20%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.14%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.19%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.61%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.33%	92.94%
CHEMBL5028	O14672	ADAM10	80.04%	97.50%

Plants that contains it

• Digitalis purpurea

Cross-Links

• PubChem: 162985955
• LOTUS: LTS0195202
• wikiData: Q105035043