(1R,4S,5R,7R,8R,13R,14R,16S,19S,22R)-8-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docos-10-ene-7,14-diol

Details

• Internal ID: c9ff6bb6-7fdf-48d7-b040-ba4f9cb5400c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (1R,4S,5R,7R,8R,13R,14R,16S,19S,22R)-8-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docos-10-ene-7,14-diol
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC78C6(OC9C7C(OC9)(OC8)C)O)C)C)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CC[C@@]78[C@@]6(O[C@H]9[C@@H]7[C@](OC9)(OC8)C)O)C)C)OC)O
• InChI: InChI=1S/C42H66O15/c1-20-35(44)28(46-6)14-33(51-20)55-37-22(3)53-34(16-30(37)48-8)56-36-21(2)52-32(15-29(36)47-7)54-27-13-23-9-10-25-24(39(23,4)17-26(27)43)11-12-41-19-50-40(5)38(41)31(18-49-40)57-42(25,41)45/h9,20-22,24-38,43-45H,10-19H2,1-8H3/t20-,21-,22+,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40-,41+,42-/m1/s1
• InChI Key: SMWZPHWYIHYSMN-APZNFQQFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₆O₁₅
• Molecular Weight: 811.00 g/mol
• Exact Mass: 810.44017139 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 1.80

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	98.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.79%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.62%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.81%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.71%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.51%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.12%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.97%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.87%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.87%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.64%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.50%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.22%	85.14%
CHEMBL1871	P10275	Androgen Receptor	86.84%	96.43%
CHEMBL204	P00734	Thrombin	86.43%	96.01%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.39%	97.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.07%	89.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.94%	94.08%
CHEMBL1914	P06276	Butyrylcholinesterase	83.36%	95.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.17%	94.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.86%	97.28%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.51%	96.77%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.84%	96.39%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10629226
• LOTUS: LTS0042743
• wikiData: Q105256217