3-[(1R,4S,6S,9R,13R,14R)-4-hydroxy-6-[(2R,4S,5S,6R)-4-(hydroxymethyl)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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: 4e9f53ca-5230-4b9a-9032-365d1dc9e7a5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 3-[(1R,4S,6S,9R,13R,14R)-4-hydroxy-6-[(2R,4S,5S,6R)-4-(hydroxymethyl)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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(C4CCC5(C(CCC4(C5=O)CCC3(C2)O)C6=CC(=O)OC6)C)C)CO)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]4(C5=O)CC[C@@]3(C2)O)C6=CC(=O)OC6)C)C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C36H54O13/c1-18-30(49-31-29(42)28(41)27(40)23(16-38)48-31)19(15-37)13-26(46-18)47-21-4-8-34(3)24-6-7-33(2)22(20-12-25(39)45-17-20)5-9-35(24,32(33)43)10-11-36(34,44)14-21/h12,18-19,21-24,26-31,37-38,40-42,44H,4-11,13-17H2,1-3H3/t18-,19+,21+,22-,23-,24?,26+,27-,28+,29-,30-,31+,33-,34-,35-,36+/m1/s1
• InChI Key: RUFXSPCZRXDLNJ-HVZPNZNUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₄O₁₃
• Molecular Weight: 694.80 g/mol
• Exact Mass: 694.35644177 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: 0.40

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	99.37%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.83%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.46%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.32%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.99%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.09%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.20%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.94%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.33%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	88.29%	94.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.90%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.62%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.66%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.37%	89.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.10%	98.46%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.53%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.26%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.01%	97.14%

Plants that contains it

• Periploca forrestii

Cross-Links

• PubChem: 163187065
• LOTUS: LTS0081838
• wikiData: Q105245590