[(3S,8S,9R,10R,12R,13S,14S,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,12,14-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate

Details

• Internal ID: 2b0b5e67-dcc1-424c-a860-15c27d218413
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14S,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,12,14-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate
• InChI: InChI=1S/C47H78O17/c1-23(2)18-34(50)64-46(27(6)48)16-17-47(54)44(46,8)33(49)22-32-43(7)14-13-29(19-28(43)12-15-45(32,47)53)61-35-20-30(55-9)39(25(4)58-35)62-36-21-31(56-10)40(26(5)59-36)63-42-38(52)41(57-11)37(51)24(3)60-42/h12,23-27,29-33,35-42,48-49,51-54H,13-22H2,1-11H3/t24-,25-,26-,27?,29+,30+,31+,32-,33-,35+,36+,37-,38-,39-,40-,41+,42+,43+,44-,45+,46-,47+/m1/s1
• InChI Key: GICOAHLUXIFCNI-IUQDZZOBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₈O₁₇
• Molecular Weight: 915.10 g/mol
• Exact Mass: 914.52390102 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: 1.80

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	98.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.14%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.42%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	96.40%	95.93%
CHEMBL2581	P07339	Cathepsin D	95.60%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.99%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.44%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.64%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.37%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.32%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.74%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.40%	91.07%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.20%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.88%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.41%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.21%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.01%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.01%	96.47%
CHEMBL255	P29275	Adenosine A2b receptor	84.24%	98.59%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.38%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.20%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.16%	85.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.12%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.87%	86.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.64%	89.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.32%	100.00%

Plants that contains it

• Marsdenia incisa

Cross-Links

• PubChem: 100973036
• LOTUS: LTS0217112
• wikiData: Q105008874