Stigonemapeptin

Details

• Internal ID: dbf21344-05ae-4f6e-a73f-ab97741c42b2
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (2S)-N-[(2S,5S,8S,11R,12S,15E,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide
• InChI: InChI=1S/C48H63N9O13/c1-6-31-41(62)52-33-19-21-38(61)57(46(33)67)36(24-28-11-8-7-9-12-28)47(68)55(5)35(23-29-14-16-30(59)17-15-29)44(65)53-39(26(2)3)48(69)70-27(4)40(45(66)50-31)54-42(63)32(18-20-37(49)60)51-43(64)34-13-10-22-56(34)25-58/h6-9,11-12,14-17,25-27,32-36,38-40,59,61H,10,13,18-24H2,1-5H3,(H2,49,60)(H,50,66)(H,51,64)(H,52,62)(H,53,65)(H,54,63)/b31-6+/t27-,32+,33+,34+,35+,36+,38-,39+,40+/m1/s1
• InChI Key: AYAWUVIENREIOR-JPANMKSKSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₃N₉O₁₃
• Molecular Weight: 974.10 g/mol
• Exact Mass: 973.45453310 g/mol
• Topological Polar Surface Area (TPSA): 316.00 Ų
• XlogP: 1.30

Synonyms

• CHEMBL2062540
• DTXSID601046607

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	99.76%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	99.08%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.27%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.58%	95.56%
CHEMBL3837	P07711	Cathepsin L	96.23%	96.61%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	95.46%	93.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.06%	97.64%
CHEMBL221	P23219	Cyclooxygenase-1	94.90%	90.17%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	94.75%	89.67%
CHEMBL4072	P07858	Cathepsin B	94.59%	93.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.45%	95.89%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.30%	96.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.81%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.62%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.32%	97.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.62%	88.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.58%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.28%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.25%	99.17%
CHEMBL2514	O95665	Neurotensin receptor 2	89.04%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.43%	93.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.13%	93.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.99%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.30%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.83%	99.23%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.51%	82.38%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.41%	95.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.70%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.47%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.42%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	83.85%	95.93%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.05%	93.03%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.81%	95.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.05%	94.66%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.66%	98.33%

Plants that contains it

• Fragaria × ananassa

Cross-Links

• PubChem: 57409770
• LOTUS: LTS0122820
• wikiData: Q104921412