(2alpha,3beta,25S)-2-Hydroxyspirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->4)]-beta-D-glucopyranoside

Details

• Internal ID: 95309854-989f-4591-b6cd-3736569de78c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C45H72O17/c1-18-9-12-45(55-17-18)19(2)30-28(62-45)14-25-23-8-7-22-13-27(26(47)15-44(22,6)24(23)10-11-43(25,30)5)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h7,18-21,23-42,46-54H,8-17H2,1-6H3/t18-,19-,20-,21-,23+,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1
• InChI Key: KDRHBRBDBYKMFS-CTECBPJXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₇
• Molecular Weight: 885.00 g/mol
• Exact Mass: 884.47695082 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 0.40

Synonyms

• (2alpha,3beta,25S)-2-Hydroxyspirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->4)]-beta-D-glucopyranoside
• 265092-97-5

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	98.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.32%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.98%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.03%	97.09%
CHEMBL1914	P06276	Butyrylcholinesterase	93.86%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.68%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.35%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.31%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.74%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.93%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.90%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.90%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.96%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	86.91%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.81%	94.45%
CHEMBL332	P03956	Matrix metalloproteinase-1	86.11%	94.50%
CHEMBL3401	O75469	Pregnane X receptor	85.32%	94.73%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.75%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.43%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.75%	97.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.47%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.09%	91.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.91%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.44%	97.25%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.09%	95.83%

Plants that contains it

• Allium tuberosum

Cross-Links

• PubChem: 101018780
• LOTUS: LTS0248188
• wikiData: Q105139346