Trichocellin-A-III

Details

• Internal ID: 640e27e2-25c2-47d8-b0c9-79f9448f6df9
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[2-[[2-[2-[[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-N-[1-[[1-[[1-[[2-[[1-[[1-[2-[[1-[[1-[[1-[[5-amino-1-[[5-amino-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide
• SMILES (Canonical): CCC(C)C(C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CCC(C)C(C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C89H147N23O24/c1-27-46(4)62(102-77(133)85(17,18)107-68(124)55(37-40-59(92)117)98-63(119)47(5)94-74(130)83(13,14)105-65(121)49(7)96-75(131)84(15,16)106-64(120)48(6)95-73(129)82(11,12)103-50(8)114)71(127)109-81(9,10)72(128)93-43-60(118)104-87(21,22)78(134)111-89(25,26)80(136)112-41-31-34-56(112)69(125)101-61(45(2)3)70(126)108-88(23,24)79(135)110-86(19,20)76(132)100-54(36-39-58(91)116)67(123)99-53(35-38-57(90)115)66(122)97-52(44-113)42-51-32-29-28-30-33-51/h28-30,32-33,45-49,52-56,61-62,113H,27,31,34-44H2,1-26H3,(H2,90,115)(H2,91,116)(H2,92,117)(H,93,128)(H,94,130)(H,95,129)(H,96,131)(H,97,122)(H,98,119)(H,99,123)(H,100,132)(H,101,125)(H,102,133)(H,103,114)(H,104,118)(H,105,121)(H,106,120)(H,107,124)(H,108,126)(H,109,127)(H,110,135)(H,111,134)
• InChI Key: MCGQQMPEIPQXHC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₉H₁₄₇N₂₃O₂₄
• Molecular Weight: 1923.30 g/mol
• Exact Mass: 1922.09893265 g/mol
• Topological Polar Surface Area (TPSA): 723.00 Ų
• XlogP: -3.50

Synonyms

• RefChem:191089
• 2-(2-((2-(2-((2-(2-((2-acetamido-2-methylpropanoyl)amino)propanoylamino)-2-methylpropanoyl)amino)propanoylamino)-2-methylpropanoyl)amino)propanoylamino)-N-(1-((1-((1-((2-((1-((1-(2-((1-((1-((1-((5-amino-1-((5-amino-1-((1-hydroxy-3-phenylpropan-2-yl)amino)-1,5-dioxopentan-2-yl)amino)-1,5-dioxopentan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)carbamoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-oxoethyl)amino)-2-methyl-1-oxopropan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)pentanediamide
• 2-[2-[[2-[2-[[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-N-[1-[[1-[[1-[[2-[[1-[[1-[2-[[1-[[1-[[1-[[5-amino-1-[[5-amino-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide
• N-(1-(1-(1-(2-(1-(1-(2-(N-(1-(1-(1-(1-(1,5-dihydroxy-1-(1-hydroxy-3-phenylpropan-2-yl)imino-5-iminopentan-2-yl)imino-1,5-dihydroxy-5-iminopentan-2-yl)imino-1-hydroxy-2-methylpropan-2-yl)imino-1-hydroxy-2-methylpropan-2-yl)imino-1-hydroxy-3-methylbutan-2-yl)-C-hydroxycarbonimidoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)imino-1-hydroxy-2-methylpropan-2-yl)imino-2-hydroxyethyl)imino-1-hydroxy-2-methylpropan-2-yl)imino-1-hydroxy-3-methylpentan-2-yl)imino-1-hydroxy-2-methylpropan-2-yl)-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-(1-hydroxyethylideneamino)-2-methylpropylidene)amino)propylidene)amino)-2-methylpropylidene)amino)propylidene)amino)-2-methylpropylidene)amino)propylidene)amino)pentanediimidic acid
• N-[1-[1-[1-[2-[1-[1-[2-[N-[1-[1-[1-[1-[1,5-dihydroxy-1-(1-hydroxy-3-phenylpropan-2-yl)imino-5-iminopentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]pentanediimidic acid
• CHEBI:199111

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%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.58%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.57%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	96.79%	95.00%
CHEMBL3837	P07711	Cathepsin L	96.41%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	96.35%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.27%	97.64%
CHEMBL2514	O95665	Neurotensin receptor 2	95.47%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.07%	82.69%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.98%	100.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.95%	98.24%
CHEMBL340	P08684	Cytochrome P450 3A4	94.31%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.24%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.60%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.48%	97.14%
CHEMBL220	P22303	Acetylcholinesterase	92.67%	94.45%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	91.26%	96.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.29%	93.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.20%	97.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.06%	100.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	89.00%	93.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.76%	99.17%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.72%	94.66%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.28%	96.47%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	88.12%	96.67%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.90%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.59%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.40%	91.11%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	86.96%	98.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.55%	95.89%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	86.43%	89.33%
CHEMBL2664	P23526	Adenosylhomocysteinase	85.54%	86.67%
CHEMBL4123	P30989	Neurotensin receptor 1	84.81%	96.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.78%	94.45%
CHEMBL5028	O14672	ADAM10	83.85%	97.50%
CHEMBL2327	P21452	Neurokinin 2 receptor	83.55%	98.89%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.79%	88.42%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.23%	96.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.47%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.40%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583599
• LOTUS: LTS0049882
• wikiData: Q75064402