Trichodermide E

Details

• Internal ID: d18d93e1-5191-48bd-8597-7d39eaa2103f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2R)-2-acetamido-2-methylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide
• SMILES (Canonical): CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CO)C(C)C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(CC)NC(=O)C
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(C)C)NC(=O)[C@@H]2CCCN2C(=O)C(C)(C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@](C)(CC)NC(=O)C
• InChI: InChI=1S/C57H100N12O13/c1-18-34(11)44(50(78)59-37(28-30(3)4)46(74)66-55(13,14)53(81)68-26-20-22-39(68)47(75)60-38(29-70)31(5)6)64-48(76)40-23-21-27-69(40)54(82)56(15,16)67-51(79)43(33(9)10)63-49(77)42(32(7)8)62-45(73)36(24-25-41(58)72)61-52(80)57(17,19-2)65-35(12)71/h30-34,36-40,42-44,70H,18-29H2,1-17H3,(H2,58,72)(H,59,78)(H,60,75)(H,61,80)(H,62,73)(H,63,77)(H,64,76)(H,65,71)(H,66,74)(H,67,79)/t34-,36-,37-,38+,39-,40-,42-,43-,44-,57+/m0/s1
• InChI Key: NTEXANIROJPPAA-RUWAVYBASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₁₀₀N₁₂O₁₃
• Molecular Weight: 1161.50 g/mol
• Exact Mass: 1160.75328129 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 2.80

Synonyms

• CHEMBL4283854

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	99.67%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.63%	96.61%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	99.22%	98.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.19%	97.25%
CHEMBL220	P22303	Acetylcholinesterase	98.82%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.60%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.32%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.06%	96.09%
CHEMBL4801	P29466	Caspase-1	97.88%	96.85%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	97.15%	92.38%
CHEMBL2514	O95665	Neurotensin receptor 2	96.78%	100.00%
CHEMBL4123	P30989	Neurotensin receptor 1	96.71%	96.67%
CHEMBL237	P41145	Kappa opioid receptor	96.26%	98.10%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.05%	98.24%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	94.87%	99.77%
CHEMBL340	P08684	Cytochrome P450 3A4	94.82%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.63%	100.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.60%	96.03%
CHEMBL259	P32245	Melanocortin receptor 4	94.48%	95.38%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	94.38%	83.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.17%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.06%	97.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	93.99%	94.66%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	93.89%	97.43%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.86%	96.47%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.75%	97.64%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.69%	97.14%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	93.48%	97.50%
CHEMBL206	P03372	Estrogen receptor alpha	92.78%	97.64%
CHEMBL204	P00734	Thrombin	92.32%	96.01%
CHEMBL3437	Q16853	Amine oxidase, copper containing	92.30%	94.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	92.16%	92.12%
CHEMBL283	P08254	Matrix metalloproteinase 3	92.09%	97.29%
CHEMBL3468	P55210	Caspase-7	91.77%	95.68%
CHEMBL333	P08253	Matrix metalloproteinase-2	90.63%	96.31%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.47%	98.05%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	89.98%	96.67%
CHEMBL3176	O43603	Galanin receptor 2	88.95%	98.89%
CHEMBL3691	Q13822	Autotaxin	88.94%	96.39%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.64%	90.71%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.49%	92.86%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.27%	95.71%
CHEMBL274	P51681	C-C chemokine receptor type 5	88.12%	98.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.73%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.60%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.94%	100.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.96%	83.10%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.87%	93.04%
CHEMBL3776	Q14790	Caspase-8	85.87%	97.06%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.76%	96.21%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.68%	97.50%
CHEMBL4072	P07858	Cathepsin B	85.58%	93.67%
CHEMBL1873	P00750	Tissue-type plasminogen activator	85.06%	93.33%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.01%	87.16%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.00%	82.69%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.63%	97.29%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	84.51%	93.85%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.48%	95.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.34%	99.18%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.19%	95.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.12%	97.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.11%	95.89%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.65%	97.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.65%	96.90%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.52%	95.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.52%	99.17%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	83.48%	92.80%
CHEMBL3018	Q9Y5Y6	Matriptase	83.34%	98.33%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.76%	99.17%
CHEMBL4015	P41597	C-C chemokine receptor type 2	82.57%	98.57%
CHEMBL5028	O14672	ADAM10	82.46%	97.50%
CHEMBL268	P43235	Cathepsin K	82.07%	96.85%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.89%	96.00%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.86%	81.29%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.74%	95.17%
CHEMBL255	P29275	Adenosine A2b receptor	81.67%	98.59%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.55%	97.86%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.89%	90.24%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.67%	93.03%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.55%	98.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.18%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589949
• LOTUS: LTS0200917
• wikiData: Q105001946