(E)-pseudoxylallemycin F

Details

• Internal ID: 566adf18-5589-40ba-bc2b-4eca75c470f3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S,6S,9S,12S)-3-[(4-buta-2,3-dienoxyphenyl)methyl]-9-[[4-[(E)-but-2-enoxy]-2-hydroxyphenyl]methyl]-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
• SMILES (Canonical): CC=CCOC1=CC(=C(C=C1)CC2C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2)CC(C)C)C)CC3=CC=C(C=C3)OCC=C=C)CC(C)C)C)O
• SMILES (Isomeric): C/C=C/COC1=CC(=C(C=C1)C[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N2)CC(C)C)C)CC3=CC=C(C=C3)OCC=C=C)CC(C)C)C)O
• InChI: InChI=1S/C40H54N4O7/c1-9-11-19-50-30-16-13-28(14-17-30)23-32-39(48)43(7)35(22-27(5)6)38(47)42-33(40(49)44(8)34(21-26(3)4)37(46)41-32)24-29-15-18-31(25-36(29)45)51-20-12-10-2/h10-18,25-27,32-35,45H,1,19-24H2,2-8H3,(H,41,46)(H,42,47)/b12-10+/t32-,33-,34-,35-/m0/s1
• InChI Key: VQZBTHQWJRKXES-GKNUNXIXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₄N₄O₇
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.39925007 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 5.90

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	98.98%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.62%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.30%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.76%	99.17%
CHEMBL4208	P20618	Proteasome component C5	94.80%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	93.01%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.17%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.01%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.52%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.51%	94.00%
CHEMBL1949	P62937	Cyclophilin A	90.19%	98.57%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.02%	89.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.72%	89.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.62%	95.89%
CHEMBL2535	P11166	Glucose transporter	89.00%	98.75%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.17%	96.12%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.69%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	86.95%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.59%	97.25%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	86.22%	95.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.57%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.14%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.91%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.37%	95.89%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	81.86%	96.69%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.81%	93.40%
CHEMBL255	P29275	Adenosine A2b receptor	80.65%	98.59%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.37%	92.32%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.22%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583199
• LOTUS: LTS0022832
• wikiData: Q75056946