Micropeptin K139

Details

• Internal ID: 459cb13f-e6c7-4556-ad46-61e6b82a739c
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S)-4-[[(2S,5S,8S,11R,12R,15S)-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
• InChI: InChI=1S/C47H74N10O13/c1-8-11-12-15-34(59)51-32(24-36(61)62)41(64)55-38-27(6)70-46(69)37(25(4)9-2)54-42(65)33(23-28-16-18-29(58)19-17-28)56(7)45(68)39(26(5)10-3)57-35(60)21-20-31(44(57)67)53-40(63)30(52-43(38)66)14-13-22-50-47(48)49/h16-19,25-27,30-33,35,37-39,58,60H,8-15,20-24H2,1-7H3,(H,51,59)(H,52,66)(H,53,63)(H,54,65)(H,55,64)(H,61,62)(H4,48,49,50)/t25-,26+,27+,30-,31?,32-,33-,35?,37-,38+,39-/m0/s1
• InChI Key: ROTFFYYCARWRHQ-NHLUBFEDSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄N₁₀O₁₃
• Molecular Weight: 987.10 g/mol
• Exact Mass: 986.54368245 g/mol
• Topological Polar Surface Area (TPSA): 355.00 Ų
• XlogP: 1.90

Synonyms

• (3S)-4-[[(2S,5S,8S,11R,12R,15S)-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
• (3S)-3-(((2S,5S,8S,11R,12R,15S)-2-((2R)-butan-2-yl)-8-((2S)-butan-2-yl)-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-5-((4-hydroxyphenyl)methyl)-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo(16.3.1)docosa-6,13,16-trien-12-yl)-C-hydroxycarbonimidoyl)-3-((1-hydroxyhexylidene)amino)propanoate
• (3S)-3-{[(2S,5S,8S,11R,12R,15S)-2-[(2R)-butan-2-yl]-8-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxyhexylidene)amino]propanoate
• (3S)-4-(((2S,5S,8S,11R,12R,15S)-8-((2S)-butan-2-yl)-2-((2R)-butan-2-yl)-15-(3-(diaminomethylideneamino)propyl)-21-hydroxy-5-((4-hydroxyphenyl)methyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo(16.3.1)docosan-12-yl)amino)-3-(hexanoylamino)-4-oxobutanoic acid
• RefChem:158723
• SCHEMBL29886182
• CHEBI:221806
• DTXSID501333875
• N-{(2S,5S,8S,11R,12R,15S)-2-[(2R)-Butan-2-yl]-8-[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl}-N~2~-hexanoyl-L-alpha-asparagine

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	99.95%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.88%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	99.24%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.30%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.25%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.45%	96.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	94.98%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.04%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.88%	95.89%
CHEMBL4072	P07858	Cathepsin B	92.59%	93.67%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.35%	92.08%
CHEMBL3837	P07711	Cathepsin L	92.09%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.26%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.69%	95.89%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.38%	90.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.34%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.76%	97.09%
CHEMBL3776	Q14790	Caspase-8	89.53%	97.06%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.03%	93.56%
CHEMBL236	P41143	Delta opioid receptor	87.94%	99.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.16%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.39%	90.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.83%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.44%	97.64%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.32%	97.23%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.03%	95.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.82%	96.90%
CHEMBL226	P30542	Adenosine A1 receptor	84.79%	95.93%
CHEMBL2514	O95665	Neurotensin receptor 2	84.57%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	84.53%	98.59%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.53%	94.66%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.25%	89.50%
CHEMBL1949	P62937	Cyclophilin A	83.80%	98.57%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.73%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.55%	99.23%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.50%	85.00%
CHEMBL4644	P41968	Melanocortin receptor 3	83.31%	99.52%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.94%	97.14%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.68%	82.38%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.94%	93.10%
CHEMBL340	P08684	Cytochrome P450 3A4	80.03%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101096212
• LOTUS: LTS0082491
• wikiData: Q105242451