Colletotrichamide A

Details

• Internal ID: 1a825a79-be3f-4ab1-9791-7f36fac18ecf
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides > Cyclic glycodepsipeptides
• IUPAC Name: (3S,6R,9R,10R,12S)-6-benzyl-3-[(2S)-butan-2-yl]-10-hydroxy-4,9-dimethyl-12-[(2S,7R)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione
• InChI: InChI=1S/C36H58N2O11/c1-7-20(2)29-35(46)48-27(21(3)13-11-12-14-22(4)47-36-32(43)31(42)30(41)28(19-39)49-36)18-26(40)23(5)33(44)37-25(34(45)38(29)6)17-24-15-9-8-10-16-24/h8-10,15-16,20-23,25-32,36,39-43H,7,11-14,17-19H2,1-6H3,(H,37,44)/t20-,21-,22+,23+,25+,26+,27-,28+,29-,30+,31-,32-,36+/m0/s1
• InChI Key: NMRGQXSASQQYOZ-QUTCSXMQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈N₂O₁₁
• Molecular Weight: 694.90 g/mol
• Exact Mass: 694.40406067 g/mol
• Topological Polar Surface Area (TPSA): 195.00 Ų
• XlogP: 3.30

Synonyms

• (3S,6R,9R,10R,12S)-6-benzyl-3-[(2S)-butan-2-yl]-10-hydroxy-4,9-dimethyl-12-[(2S,7R)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione
• (3S,6R,9R,10R,12S)-6-benzyl-3-((2S)-butan-2-yl)-10-hydroxy-4,9-dimethyl-12-((2S,7R)-7-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoctan-2-yl)-1-oxa-4,7-diazacyclododecane-2,5,8-trione
• RefChem:127487
• SCHEMBL30616602
• CHEBI:225993

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	99.44%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.86%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.55%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	95.08%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.56%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	93.71%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.71%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.65%	85.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.00%	97.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.24%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.58%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.48%	95.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.36%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.63%	95.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.23%	95.83%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.25%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.00%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	85.77%	94.75%
CHEMBL1949	P62937	Cyclophilin A	85.59%	98.57%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.33%	90.08%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.68%	82.38%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.61%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.00%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.56%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.20%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.02%	99.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.23%	95.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.01%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682080
• LOTUS: LTS0088442
• wikiData: Q105181930