Enniatin A1

Details

• Internal ID: c20ffe98-ca85-4b1d-8b26-5bb2701f9448
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6R,9S,12R,15S,18R)-3,9-bis[(2S)-butan-2-yl]-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES (Canonical): CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)CC)C)C(C)C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C
• InChI: InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1
• InChI Key: OWUREPXBPJFMOK-CIRFPNLUSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₁N₃O₉
• Molecular Weight: 667.90 g/mol
• Exact Mass: 667.44078053 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 7.30

Synonyms

• 4530-21-6
• UNII-39458RI529
• 39458RI529
• Cyclo((2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl)
• CHEBI:64652
• DTXSID50891864
• (3S,6R,9S,12R,15S,18R)-3,9-di[(2S)-butan-2-yl]-6,12,15,18-tetraisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• (3S,6R,9S,12R,15S,18R)-3,9-di((2S)-butan-2-yl)-6,12,15,18-tetraisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• RefChem:136942
• DTXCID701031285
• (3S,6R,9S,12R,15S,18R)-3-butan-2-yl-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• 3-(butan-2-yl)-15-butyl-4,10,16-trimethyl-6,9,12,18-tetrakis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• (3S,6R,9S,12R,15S,18R)-3,9-bis[(2S)-butan-2-yl]-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• Enniatin?A1
• orb1709761
• C35H61N3O9
• MFCD14635385
• MSK001559
• AKOS040733105
• BE162721
• DA-63206
• MSK001559-100
• NS00094903
• Enniatin A1 Solution in Acetonitrile, 100ug/mL
• Q27133363
• (3S,6R,9S,12R,15S,18R)-3,6,12,18-tetraisopropyl-4,10,16-trimethyl-9,15-bis[(1S)-1-methylpropyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• (3S,6R,9S,12R,15S,18R)-3,9-Di[(2S)-butan-2-yl]-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.16%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.88%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.78%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.81%	95.56%
CHEMBL1978	P11511	Cytochrome P450 19A1	83.32%	91.76%
CHEMBL255	P29275	Adenosine A2b receptor	83.17%	98.59%
CHEMBL1949	P62937	Cyclophilin A	82.92%	98.57%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.07%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57339253
• LOTUS: LTS0097093
• wikiData: Q27133363