(2R,3R,4R,5R,6S)-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5S,6R)-5-hydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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-6-methyloxane-3,4,5-triol

Details

• Internal ID: 56ccb45d-83fa-4543-8aac-62197bc3da74
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5S,6R)-5-hydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)C)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)C)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@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C50H80O20/c1-19-10-13-50(62-17-19)20(2)32-30(70-50)16-28-26-9-8-24-14-25(66-45-40(59)37(56)33(52)21(3)63-45)15-31(49(24,7)27(26)11-12-48(28,32)6)67-47-43(69-46-41(60)38(57)34(53)22(4)64-46)42(35(54)23(5)65-47)68-44-39(58)36(55)29(51)18-61-44/h8,19-23,25-47,51-60H,9-18H2,1-7H3/t19-,20-,21-,22-,23+,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: FPZBWWYSCZHEEZ-NWZTYWDKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₀O₂₀
• Molecular Weight: 1001.20 g/mol
• Exact Mass: 1000.52429494 g/mol
• Topological Polar Surface Area (TPSA): 295.00 Ų
• XlogP: -0.10

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	97.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.73%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.47%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.47%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.32%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.88%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.13%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.01%	92.94%
CHEMBL1914	P06276	Butyrylcholinesterase	88.88%	95.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.25%	94.45%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	86.57%	98.99%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.30%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.53%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.19%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.52%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.37%	92.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.44%	93.04%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.34%	94.08%

Plants that contains it

• Liriope spicata

Cross-Links

• PubChem: 101998831
• LOTUS: LTS0221775
• wikiData: Q104999488