[6-[4-[5-[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(6-methyl-4-oxohept-5-en-2-ylidene)-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Details

• Internal ID: 743fbfb9-bb37-4746-ac8a-2a03feccd44e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(6-methyl-4-oxohept-5-en-2-ylidene)-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• InChI: InChI=1S/C57H90O26S/c1-21(2)17-28(58)18-22(3)31-11-12-32-30-20-35(34-19-29(83-84(70,71)72)13-15-57(34,10)33(30)14-16-56(31,32)9)78-53-46(69)48(39(62)26(7)75-53)80-55-50(82-52-44(67)41(64)37(60)24(5)74-52)45(68)47(27(8)77-55)79-54-49(42(65)38(61)25(6)76-54)81-51-43(66)40(63)36(59)23(4)73-51/h14,17,23-27,29-30,32,34-55,59-69H,11-13,15-16,18-20H2,1-10H3,(H,70,71,72)
• InChI Key: WMKJWJMMJXSMIN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₀O₂₆S
• Molecular Weight: 1223.40 g/mol
• Exact Mass: 1222.54410415 g/mol
• Topological Polar Surface Area (TPSA): 404.00 Ų
• XlogP: -1.10

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	99.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.93%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.62%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.64%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.99%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.86%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.81%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	89.38%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.52%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.97%	92.94%
CHEMBL5028	O14672	ADAM10	86.33%	97.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.57%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.00%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.78%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.46%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.94%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.90%	96.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.85%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.68%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.53%	85.31%
CHEMBL255	P29275	Adenosine A2b receptor	80.48%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162869436
• LOTUS: LTS0225487
• wikiData: Q105308631