[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3,4,5-trimethoxybenzoate

Details

• Internal ID: 8f4c8b24-fcb6-4136-9c7d-088585dd2a27
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3,4,5-trimethoxybenzoate
• SMILES (Canonical): CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5C(C(C(CO5)O)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC)OC)OC)OC(=O)C)O
• SMILES (Isomeric): C[C@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC)OC)OC)OC(=O)C)O
• InChI: InChI=1S/C55H82O22/c1-25(2)10-13-34(59)26(3)55(66)40(21-33-31-12-11-29-20-30(58)14-16-53(29,5)32(31)15-17-54(33,55)6)75-52-48(72-27(4)57)45(35(60)23-70-52)77-51-47(76-49(65)28-18-36(67-7)46(69-9)37(19-28)68-8)42(62)39(24-71-51)74-50-44(64)43(63)41(61)38(22-56)73-50/h11,18-19,25-26,30-33,35,38-45,47-48,50-52,56,58,60-64,66H,10,12-17,20-24H2,1-9H3/t26-,30+,31-,32+,33+,35+,38-,39-,40+,41-,42+,43+,44-,45+,47-,48-,50+,51+,52+,53+,54+,55-/m1/s1
• InChI Key: YUJSAXKLULOKFG-KIMQJBCHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₂O₂₂
• Molecular Weight: 1095.20 g/mol
• Exact Mass: 1094.52977424 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: 2.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.75%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.13%	99.17%
CHEMBL4302	P08183	P-glycoprotein 1	94.81%	92.98%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.69%	95.89%
CHEMBL2581	P07339	Cathepsin D	93.79%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.45%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.99%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.19%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.60%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.56%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.53%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	90.47%	91.19%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.28%	95.17%
CHEMBL4581	P52732	Kinesin-like protein 1	89.24%	93.18%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.21%	91.24%
CHEMBL5255	O00206	Toll-like receptor 4	88.19%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.11%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	87.04%	95.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.88%	91.07%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.53%	89.05%
CHEMBL4208	P20618	Proteasome component C5	86.29%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.03%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.82%	93.56%
CHEMBL1871	P10275	Androgen Receptor	85.57%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.00%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.93%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.83%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.63%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.55%	94.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.30%	89.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.89%	96.90%
CHEMBL5028	O14672	ADAM10	82.19%	97.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.16%	92.88%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.15%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.53%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.01%	97.25%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.66%	82.50%

Plants that contains it

• Ornithogalum saundersiae

Cross-Links

• PubChem: 10534213
• LOTUS: LTS0102726
• wikiData: Q105363056