3-[(1S,4R,6S,9S,10R,13R,14R)-6-[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

Details

• Internal ID: 7b7cc06c-8ec6-4d8d-ad82-908ae630715d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 3-[(1S,4R,6S,9S,10R,13R,14R)-6-[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C(C2)CCC45C3CCC(C4=O)(C(CC5)C6=CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@]45[C@@H]3CC[C@@](C4=O)([C@H](CC5)C6=CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
• InChI: InChI=1S/C42H64O17/c1-19-36(59-38-35(50)33(48)31(46)26(58-38)18-54-37-34(49)32(47)30(45)25(16-43)57-37)24(52-4)15-29(55-19)56-22-6-9-40(2)21(14-22)5-11-42-12-7-23(20-13-28(44)53-17-20)41(3,39(42)51)10-8-27(40)42/h13,19,21-27,29-38,43,45-50H,5-12,14-18H2,1-4H3/t19-,21-,22+,23-,24-,25-,26-,27-,29+,30-,31-,32+,33+,34-,35-,36+,37-,38+,40+,41-,42+/m1/s1
• InChI Key: YUXPMUIKXCUNQY-ICDHCYMKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₄O₁₇
• Molecular Weight: 840.90 g/mol
• Exact Mass: 840.41435057 g/mol
• Topological Polar Surface Area (TPSA): 250.00 Ų
• XlogP: -0.20

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	98.68%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.81%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.23%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.83%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.20%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	91.25%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.09%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.07%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.81%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.33%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.22%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	87.00%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.89%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.75%	94.00%
CHEMBL1871	P10275	Androgen Receptor	84.95%	96.43%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.98%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.89%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.72%	92.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.70%	94.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.50%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.28%	94.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.15%	97.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.03%	97.33%

Plants that contains it

• Nerium oleander

Cross-Links

• PubChem: 162924058
• LOTUS: LTS0140131
• wikiData: Q105365069