Ruscoside

Details

• Internal ID: 632081d5-394f-478d-8705-9f13079f6841
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6,14-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylidenebutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(=C)COC9C(C(C(C(O9)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)O[C@@]1(CCC(=C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
• InChI: InChI=1S/C50H80O23/c1-19(17-65-44-39(61)37(59)35(57)29(15-51)69-44)8-11-50(64)20(2)32-28(73-50)14-26-24-7-6-22-12-23(13-31(54)49(22,5)25(24)9-10-48(26,32)4)68-47-43(34(56)27(53)18-66-47)72-46-41(63)42(33(55)21(3)67-46)71-45-40(62)38(60)36(58)30(16-52)70-45/h6,20-21,23-47,51-64H,1,7-18H2,2-5H3/t20-,21-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+/m0/s1
• InChI Key: PKQGPNNFRIIDFC-MTRMYNQZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₀O₂₃
• Molecular Weight: 1049.20 g/mol
• Exact Mass: 1048.50903879 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: -2.10

Synonyms

• C08910
• CHEBI:8915
• DTXSID70331656
• Q27108186

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	98.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.98%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.61%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.22%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.36%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	93.42%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.25%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.67%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.57%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.98%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.13%	97.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.66%	91.24%
CHEMBL1871	P10275	Androgen Receptor	86.02%	96.43%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.33%	94.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.22%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.73%	95.89%
CHEMBL5028	O14672	ADAM10	83.98%	97.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.37%	96.21%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.08%	98.46%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.85%	98.99%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.80%	89.05%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.72%	96.90%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.69%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.19%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.01%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 441894
• LOTUS: LTS0240632
• wikiData: Q27108186