(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one

Details

• Internal ID: 2316b3cb-1837-4187-b67c-f31bc9f16173
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
• SMILES (Canonical): CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(=C)COC8C(C(C(C(O8)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@]1(CCC(=C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
• InChI: InChI=1S/C45H72O20/c1-18(17-59-40-37(56)34(53)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-42-39(36(55)33(52)28(16-48)63-42)64-41-38(57)35(54)32(51)27(15-47)62-41/h19-28,30-42,46-48,50-58H,1,5-17H2,2-4H3/t19-,20+,21-,22+,23-,24-,25-,26+,27+,28+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44+,45-/m0/s1
• InChI Key: BJQIUNYJNFYSNA-SZDTYWNPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₂₀
• Molecular Weight: 933.00 g/mol
• Exact Mass: 932.46169468 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: -0.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.77%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	95.93%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.89%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.18%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.04%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	91.98%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.42%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.69%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.96%	94.45%
CHEMBL233	P35372	Mu opioid receptor	87.01%	97.93%
CHEMBL5255	O00206	Toll-like receptor 4	86.35%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.91%	91.24%
CHEMBL4581	P52732	Kinesin-like protein 1	84.54%	93.18%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.76%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.63%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.12%	96.61%
CHEMBL237	P41145	Kappa opioid receptor	80.80%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.59%	89.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.46%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.03%	95.50%

Plants that contains it

• Allium macrostemon

Cross-Links

• PubChem: 163036299
• LOTUS: LTS0118296
• wikiData: Q104937264