(2E,4Z,6Z)-10-hexyl-16,20-dihydroxy-21-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-methyl-9-azabicyclo[17.3.0]docosa-2,4,6,19-tetraene-8,12,18-trione

Details

• Internal ID: 8c0d455e-eac0-493a-bb13-7f7713aaf40b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2E,4Z,6Z)-10-hexyl-16,20-dihydroxy-21-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-methyl-9-azabicyclo[17.3.0]docosa-2,4,6,19-tetraene-8,12,18-trione
• SMILES (Canonical): CCCCCCC1CC(=O)CCCC(CC(=O)C2=C(C(CC2C=C(C=CC=CC(=O)N1)C)OC3CC(C(C(O3)C)O)OC)O)O
• SMILES (Isomeric): CCCCCCC1CC(=O)CCCC(CC(=O)C2=C(C(CC2/C=C(/C=C\C=C/C(=O)N1)\C)O[C@H]3C[C@@H]([C@@H]([C@H](O3)C)O)OC)O)O
• InChI: InChI=1S/C35H53NO9/c1-5-6-7-8-13-25-19-26(37)14-11-15-27(38)20-28(39)33-24(17-22(2)12-9-10-16-31(40)36-25)18-30(35(33)42)45-32-21-29(43-4)34(41)23(3)44-32/h9-10,12,16-17,23-25,27,29-30,32,34,38,41-42H,5-8,11,13-15,18-21H2,1-4H3,(H,36,40)/b12-9-,16-10-,22-17+/t23-,24?,25?,27?,29+,30?,32+,34-/m1/s1
• InChI Key: RUOAKWFUWPYANU-CBSFPUALSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₃NO₉
• Molecular Weight: 631.80 g/mol
• Exact Mass: 631.37203227 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 4.00

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
CHEMBL2581	P07339	Cathepsin D	97.50%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.28%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.70%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.35%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.98%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.76%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.71%	99.17%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	91.16%	90.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.84%	99.23%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.46%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.76%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.34%	94.45%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.47%	91.81%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.39%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	85.75%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.57%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.92%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.86%	95.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.89%	82.38%
CHEMBL255	P29275	Adenosine A2b receptor	82.71%	98.59%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.77%	92.88%
CHEMBL226	P30542	Adenosine A1 receptor	81.64%	95.93%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.53%	93.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.50%	90.08%
CHEMBL3401	O75469	Pregnane X receptor	81.07%	94.73%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.65%	91.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.18%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.17%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587523
• LOTUS: LTS0184864
• wikiData: Q77568126