Russelioside H

Details

• Internal ID: 04c84e0f-2cf6-486f-9058-53050e0f0a91
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8R,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-14-hydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2C(CC=C3C2(CCC(C3)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)OC)O)OC)OC)C)C8(C1(C(CC8)C(C)OC(=O)C)C)O
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3[C@@]2(CC[C@@H](C3)O[C@H]4C[C@@H]([C@@H]([C@H](O4)C)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)OC)O)OC)OC)C)[C@@]8([C@]1([C@H](CC8)[C@@H](C)OC(=O)C)C)O
• InChI: InChI=1S/C55H88O21/c1-13-25(2)50(62)73-39-21-35-34(55(63)19-17-33(54(39,55)9)26(3)67-30(7)57)15-14-31-20-32(16-18-53(31,35)8)71-40-22-36(64-10)46(27(4)68-40)74-41-23-37(65-11)47(28(5)69-41)75-52-45(61)49(66-12)48(29(6)70-52)76-51-44(60)43(59)42(58)38(24-56)72-51/h13-14,26-29,32-49,51-52,56,58-61,63H,15-24H2,1-12H3/b25-13+/t26-,27-,28-,29-,32+,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,51+,52+,53+,54+,55+/m1/s1
• InChI Key: ATVAYGBAIBTJJC-DUSNLRGNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₈O₂₁
• Molecular Weight: 1085.30 g/mol
• Exact Mass: 1084.58180981 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: 2.80

Synonyms

• (+)-Russelioside H

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	99.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.25%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.99%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.92%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.07%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.36%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.18%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.40%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.10%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.09%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.52%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.38%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.71%	93.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.23%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.80%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	86.62%	95.93%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.64%	89.67%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.45%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.45%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.10%	99.17%
CHEMBL5028	O14672	ADAM10	82.96%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.52%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.29%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.09%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	81.78%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.62%	92.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.33%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.26%	85.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.08%	97.36%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163022963
• LOTUS: LTS0069780
• wikiData: Q105100139