methyl (3R,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaene-3-carboxylate

Details

• Internal ID: fc2675da-0690-4243-ab1d-89455ed095b2
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives
• IUPAC Name: methyl (3R,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaene-3-carboxylate
• SMILES (Canonical): CCC1=C(C2=CC3=NC(=C(C3=CO)C)C=C4C(C(C(=C5C(C(=O)C6=C(C(=CC1=N2)N=C56)C)C(=O)OC)N4)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C
• SMILES (Isomeric): CCC1=C(C2=CC3=NC(=C(C3=CO)C)C=C4[C@H]([C@@H](C(=C5[C@H](C(=O)C6=C(C(=CC1=N2)N=C56)C)C(=O)OC)N4)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C
• InChI: InChI=1S/C54H72N4O6/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3/h24,26-32,35,39,50,57,59H,12-23,25H2,1-11H3/b33-24+,40-29?,42-27?,43-26?,44-28?,51-49?/t31-,32-,35+,39+,50-/m1/s1
• InChI Key: UBESZNCSUBYJLO-GQTGEKFLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₇₂N₄O₆
• Molecular Weight: 873.20 g/mol
• Exact Mass: 872.54518603 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: 10.60

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.51%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.06%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.52%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	95.43%	89.63%
CHEMBL202	P00374	Dihydrofolate reductase	94.84%	89.92%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	94.72%	91.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.20%	91.11%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.44%	95.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.40%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.39%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.75%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	89.28%	90.17%
CHEMBL255	P29275	Adenosine A2b receptor	88.91%	98.59%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.85%	97.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.74%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.15%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.25%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.35%	85.30%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.78%	90.08%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.98%	89.34%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.76%	92.88%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.09%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.97%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.73%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135410868
• LOTUS: LTS0200333
• wikiData: Q104392428