(2S,5R)-2-[(2R,4S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(5'R,9S,13R,16S)-5',7,9,13-tetramethyl-6'-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: c7524c19-3807-4d32-8466-abd1750ddfce
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,5R)-2-[(2R,4S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(5'R,9S,13R,16S)-5',7,9,13-tetramethyl-6'-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1OC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H](C([C@H](O7)CO)O)O[C@H]8C([C@H](C([C@H](O8)CO)O)O)O)O[C@H]9C(C([C@H](C(O9)C)O)O)O)C)C)C)OC1O[C@H]1C([C@H](C([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C51H82O23/c1-19-8-13-51(74-44(19)72-47-41(64)38(61)34(57)29(17-53)68-47)20(2)31-27(73-51)15-26-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(26,31)5)66-48-43(71-45-39(62)36(59)32(55)21(3)65-45)42(35(58)30(18-54)69-48)70-46-40(63)37(60)33(56)28(16-52)67-46/h6,19-21,23-48,52-64H,7-18H2,1-5H3/t19-,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+,46+,47+,48-,49+,50+,51?/m1/s1
• InChI Key: OPOXPMURKHPEQH-NSSYLOBGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₃
• Molecular Weight: 1063.20 g/mol
• Exact Mass: 1062.52468886 g/mol
• Topological Polar Surface Area (TPSA): 355.00 Ų
• XlogP: -0.70

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	98.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.82%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.04%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.54%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.72%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.99%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.21%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.31%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.40%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.23%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.64%	89.05%
CHEMBL5255	O00206	Toll-like receptor 4	84.26%	92.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.83%	93.56%
CHEMBL2581	P07339	Cathepsin D	83.77%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.13%	94.45%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.45%	94.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.40%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.12%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.76%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.68%	96.61%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.49%	94.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.72%	86.00%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 5320739
• NPASS: NPC136088