beta-D-Galactopyranoside, (1beta,3beta,16beta,22S)-1-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-3,22-dihydroxycholest-5-en-16-yl

Details

• Internal ID: 2b1f9c56-7364-4917-9747-9e77fa228236
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC(CC3=CCC4C(C23C)CCC5(C4CC(C5C(C)C(CCC(C)C)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C[C@@H](CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]5([C@H]4C[C@@H]([C@@H]5[C@H](C)[C@H](CCC(C)C)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)O)O)O)O
• InChI: InChI=1S/C39H66O13/c1-17(2)7-10-25(42)18(3)29-26(50-37-35(48)33(46)31(44)27(16-40)51-37)15-24-22-9-8-20-13-21(41)14-28(39(20,6)23(22)11-12-38(24,29)5)52-36-34(47)32(45)30(43)19(4)49-36/h8,17-19,21-37,40-48H,7,9-16H2,1-6H3/t18-,19+,21-,22-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32-,33+,34-,35-,36+,37-,38+,39+/m1/s1
• InChI Key: UFOUZKFFEDCDRA-OORKYPQYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₆O₁₃
• Molecular Weight: 742.90 g/mol
• Exact Mass: 742.45034216 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 2.00

Synonyms

• 289690-78-4
• beta-D-Galactopyranoside, (1beta,3beta,16beta,22S)-1-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-3,22-dihydroxycholest-5-en-16-yl

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	98.91%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.74%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.87%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.29%	97.09%
CHEMBL2581	P07339	Cathepsin D	94.58%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.07%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.76%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.39%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.32%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.56%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.40%	93.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.23%	98.05%
CHEMBL221	P23219	Cyclooxygenase-1	87.94%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.91%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.64%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	85.66%	98.10%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.04%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	84.62%	94.73%
CHEMBL4073	P09237	Matrix metalloproteinase 7	84.51%	97.56%
CHEMBL332	P03956	Matrix metalloproteinase-1	83.94%	94.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.00%	89.67%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.60%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.89%	96.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.76%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.62%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	81.26%	97.79%

Plants that contains it

• Allium obliquum

Cross-Links

• PubChem: 102241949
• LOTUS: LTS0100243
• wikiData: Q105272004