Emericellipsin A

Details

• Internal ID: 79f46316-be66-4a7a-9ecb-67c631828d1b
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S,3R)-N-[(2S,4S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S,3S)-1-[[(2S)-1-[[3-[1-(2-hydroxyethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-3-methyl-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide
• InChI: InChI=1S/C54H99N9O11/c1-14-18-19-20-21-22-23-37(8)50(72)63-28-25-36(7)45(63)49(71)59-42(31-34(5)30-41(66)32-40(65)16-3)47(69)58-39(10)46(68)61-53(11,12)51(73)60-44(35(6)15-2)48(70)62-54(13,17-4)52(74)56-26-24-43(67)57-38(9)33-55-27-29-64/h34-39,41-42,44-45,55,64,66H,14-33H2,1-13H3,(H,56,74)(H,57,67)(H,58,69)(H,59,71)(H,60,73)(H,61,68)(H,62,70)/t34-,35+,36-,37-,38?,39+,41?,42+,44+,45+,54+/m1/s1
• InChI Key: GCJBTVNZHWUCFO-SUJAVFRLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₉N₉O₁₁
• Molecular Weight: 1050.40 g/mol
• Exact Mass: 1049.74640501 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: 4.90

Synonyms

• (2S,3R)-N-[(2S,4S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S,3S)-1-[[(2S)-1-[[3-[1-(2-hydroxyethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-3-methyl-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide
• (2S,3R)-N-((2S,4S)-6-hydroxy-1-(((2S)-1-((1-(((2S,3S)-1-(((2S)-1-((3-(1-(2-hydroxyethylamino)propan-2-ylamino)-3-oxopropyl)amino)-2-methyl-1-oxobutan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)amino)-4-methyl-1,8-dioxodecan-2-yl)-3-methyl-1-((2R)-2-methyldecanoyl)pyrrolidine-2-carboxamide
• RefChem:136637
• (2S,4S)-6-Hydroxy-2-((hydroxy((2S,3R)-3-methyl-1-((2R)-2-methyldecanoyl)pyrrolidin-2-yl)methylidene)amino)-N-((1S)-1-((1-(((1S,2S)-1-(((1S)-1-((2-((1-((2-hydroxyethyl)amino)propan-2-yl)-C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl)-1-methylpropyl)-C-hydroxycarbonimidoyl)-2-methylbutyl)-C-hydroxycarbonimidoyl)-1-methylethyl)-C-hydroxycarbonimidoyl)ethyl)-4-methyl-8-oxodecanimidate
• (2S,4S)-6-Hydroxy-2-({hydroxy[(2S,3R)-3-methyl-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]methylidene}amino)-N-[(1S)-1-[(1-{[(1S,2S)-1-{[(1S)-1-{[2-({1-[(2-hydroxyethyl)amino]propan-2-yl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-1-methylpropyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]ethyl]-4-methyl-8-oxodecanimidate
• SCHEMBL29873200
• CHEBI:216081

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	99.93%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.34%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.60%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.40%	98.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	98.27%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.73%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.73%	93.56%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	97.62%	95.52%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.57%	94.66%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.37%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	96.16%	100.00%
CHEMBL4801	P29466	Caspase-1	95.66%	96.85%
CHEMBL2514	O95665	Neurotensin receptor 2	95.06%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.97%	96.47%
CHEMBL230	P35354	Cyclooxygenase-2	94.09%	89.63%
CHEMBL237	P41145	Kappa opioid receptor	94.02%	98.10%
CHEMBL340	P08684	Cytochrome P450 3A4	93.77%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.67%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.36%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	93.29%	98.94%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	93.26%	91.81%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.65%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	92.51%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.46%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.43%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.42%	96.90%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.68%	98.05%
CHEMBL3837	P07711	Cathepsin L	91.49%	96.61%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	91.13%	99.77%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.84%	97.23%
CHEMBL321	P14780	Matrix metalloproteinase 9	90.74%	92.12%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	90.70%	95.27%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.33%	97.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.84%	93.00%
CHEMBL3691	Q13822	Autotaxin	88.91%	96.39%
CHEMBL260	Q16539	MAP kinase p38 alpha	88.64%	97.78%
CHEMBL255	P29275	Adenosine A2b receptor	88.42%	98.59%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	88.19%	97.50%
CHEMBL4123	P30989	Neurotensin receptor 1	87.60%	96.67%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	87.49%	95.36%
CHEMBL283	P08254	Matrix metalloproteinase 3	87.05%	97.29%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.04%	82.38%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.01%	94.00%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	86.75%	96.11%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.72%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.58%	99.23%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	86.56%	94.05%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	86.44%	97.43%
CHEMBL1075317	P61964	WD repeat-containing protein 5	86.42%	96.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.26%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.05%	95.50%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	85.78%	97.50%
CHEMBL4581	P52732	Kinesin-like protein 1	85.72%	93.18%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.57%	89.50%
CHEMBL2474	P53582	Methionine aminopeptidase 1	85.52%	97.09%
CHEMBL5555	O00767	Acyl-CoA desaturase	85.49%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.35%	94.33%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	84.60%	96.67%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.37%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.33%	92.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.24%	95.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.21%	90.93%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.97%	97.64%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.86%	96.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.74%	90.08%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.52%	96.21%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.48%	92.88%
CHEMBL3176	O43603	Galanin receptor 2	83.36%	98.89%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	83.35%	98.24%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.28%	98.46%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.03%	97.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.79%	91.03%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.77%	92.08%
CHEMBL3018	Q9Y5Y6	Matriptase	82.63%	98.33%
CHEMBL5028	O14672	ADAM10	82.61%	97.50%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	82.54%	99.00%
CHEMBL3776	Q14790	Caspase-8	82.14%	97.06%
CHEMBL4805	Q99572	P2X purinoceptor 7	81.98%	97.50%
CHEMBL256	P0DMS8	Adenosine A3 receptor	81.97%	95.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.64%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.46%	95.89%
CHEMBL333	P08253	Matrix metalloproteinase-2	80.93%	96.31%
CHEMBL1873	P00750	Tissue-type plasminogen activator	80.66%	93.33%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	80.48%	90.24%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	80.38%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684088
• LOTUS: LTS0209329
• wikiData: Q105006314