methyl (1R,13R,14R,17S,22R,30S,33R,34E,39R)-34-ethylidene-17-[(1R)-1-hydroxyethyl]-9,29-dimethyl-15-oxo-5,16-dioxa-9,19,29,36-tetrazaundecacyclo[31.5.1.01,30.02,28.04,26.06,25.08,23.010,22.013,17.014,22.030,36]nonatriaconta-2(28),3,6,8(23),24,26-hexaene-39-carboxylate

Details

• Internal ID: a2e1e06a-bb53-424b-9812-9e5a33de1a27
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Dibenzofurans
• IUPAC Name: methyl (1R,13R,14R,17S,22R,30S,33R,34E,39R)-34-ethylidene-17-[(1R)-1-hydroxyethyl]-9,29-dimethyl-15-oxo-5,16-dioxa-9,19,29,36-tetrazaundecacyclo[31.5.1.01,30.02,28.04,26.06,25.08,23.010,22.013,17.014,22.030,36]nonatriaconta-2(28),3,6,8(23),24,26-hexaene-39-carboxylate
• SMILES (Canonical): CC=C1CN2CCC34C2(CCC1C3C(=O)OC)N(C5=C4C=C6C(=C5)C7=CC8=C(C=C7O6)N(C9C81CCNCC2(C(C1C(=O)O2)CC9)C(C)O)C)C
• SMILES (Isomeric): C/C=C\1/CN2CC[C@@]34[C@]2(CC[C@@H]1[C@H]3C(=O)OC)N(C5=C4C=C6C(=C5)C7=CC8=C(C=C7O6)N(C9[C@@]81CCNC[C@@]2([C@@H]([C@H]1C(=O)O2)CC9)[C@@H](C)O)C)C
• InChI: InChI=1S/C41H48N4O6/c1-6-22-19-45-14-12-39-28-17-31-25(16-30(28)44(4)41(39,45)10-9-23(22)34(39)36(47)49-5)24-15-27-29(18-32(24)50-31)43(3)33-8-7-26-35-37(48)51-40(26,21(2)46)20-42-13-11-38(27,33)35/h6,15-18,21,23,26,33-35,42,46H,7-14,19-20H2,1-5H3/b22-6-/t21-,23+,26-,33?,34+,35+,38-,39+,40+,41-/m1/s1
• InChI Key: GTYVOLSFKIRKHL-FKVJBAGISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₈N₄O₆
• Molecular Weight: 692.80 g/mol
• Exact Mass: 692.35738526 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 4.20

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.03%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.56%	98.95%
CHEMBL228	P31645	Serotonin transporter	95.53%	95.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.11%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.90%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.23%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.05%	97.09%
CHEMBL2243	O00519	Anandamide amidohydrolase	91.61%	97.53%
CHEMBL1914	P06276	Butyrylcholinesterase	90.84%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.44%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.64%	99.23%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.61%	85.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.07%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	87.92%	83.82%
CHEMBL4208	P20618	Proteasome component C5	87.65%	90.00%
CHEMBL2535	P11166	Glucose transporter	87.25%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.85%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.33%	93.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.91%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.55%	91.03%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.97%	95.58%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.95%	95.83%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.92%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.81%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.13%	97.14%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.09%	96.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.35%	85.14%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.35%	90.24%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.21%	97.28%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.18%	93.00%

Plants that contains it

• Petchia ceylanica

Cross-Links

• PubChem: 102075875
• LOTUS: LTS0168402
• wikiData: Q105019714