Trichorzin HA-3

Details

• Internal ID: 283cf77f-d4af-448d-8e86-09b72caae116
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]acetyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide
• SMILES (Canonical): CCC(C)(C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)CO)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CCC(C)(C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)CO)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C80H140N20O21/c1-27-80(26,99-70(119)78(22,23)93-58(107)45(10)85-55(105)38-83-65(114)73(12,13)92-46(11)102)71(120)90-49(31-33-54(82)104)60(109)94-75(16,17)68(117)91-57(44(8)9)64(113)97-74(14,15)66(115)84-39-56(106)87-50(36-42(4)5)61(110)96-79(24,25)72(121)100-34-28-29-52(100)63(112)88-51(37-43(6)7)62(111)95-77(20,21)69(118)98-76(18,19)67(116)89-48(30-32-53(81)103)59(108)86-47(40-101)35-41(2)3/h41-45,47-52,57,101H,27-40H2,1-26H3,(H2,81,103)(H2,82,104)(H,83,114)(H,84,115)(H,85,105)(H,86,108)(H,87,106)(H,88,112)(H,89,116)(H,90,120)(H,91,117)(H,92,102)(H,93,107)(H,94,109)(H,95,111)(H,96,110)(H,97,113)(H,98,118)(H,99,119)
• InChI Key: OGQHWLCGXLXZNI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈₀H₁₄₀N₂₀O₂₁
• Molecular Weight: 1718.10 g/mol
• Exact Mass: 1717.05019156 g/mol
• Topological Polar Surface Area (TPSA): 621.00 Ų
• XlogP: -0.90

Synonyms

There are no found synonyms.

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
CHEMBL220	P22303	Acetylcholinesterase	99.87%	94.45%
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.62%	96.61%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.85%	98.94%
CHEMBL1914	P06276	Butyrylcholinesterase	98.74%	95.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.54%	98.33%
CHEMBL236	P41143	Delta opioid receptor	98.33%	99.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.80%	96.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	97.75%	92.38%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	97.46%	99.77%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.31%	93.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.18%	95.17%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	96.02%	83.14%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	95.86%	97.43%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	95.74%	87.16%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.69%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	95.60%	91.19%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	95.42%	95.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.37%	97.25%
CHEMBL2664	P23526	Adenosylhomocysteinase	95.24%	86.67%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	95.19%	96.67%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.89%	96.03%
CHEMBL237	P41145	Kappa opioid receptor	94.87%	98.10%
CHEMBL230	P35354	Cyclooxygenase-2	94.86%	89.63%
CHEMBL2514	O95665	Neurotensin receptor 2	94.75%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.38%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.25%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.96%	97.14%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	93.88%	98.24%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.60%	98.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.56%	91.11%
CHEMBL3176	O43603	Galanin receptor 2	93.26%	98.89%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	93.21%	97.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	93.00%	94.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.75%	94.66%
CHEMBL259	P32245	Melanocortin receptor 4	92.58%	95.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.52%	100.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	92.17%	96.28%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.69%	82.69%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	91.51%	83.10%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.44%	97.23%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.94%	97.29%
CHEMBL4123	P30989	Neurotensin receptor 1	90.87%	96.67%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.18%	93.10%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.78%	93.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	88.72%	93.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.70%	97.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.27%	89.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.09%	96.38%
CHEMBL3018	Q9Y5Y6	Matriptase	87.97%	98.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.86%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.77%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.58%	99.17%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	87.43%	95.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.87%	96.00%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	86.84%	94.05%
CHEMBL249	P25103	Neurokinin 1 receptor	86.72%	99.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.45%	97.64%
CHEMBL4801	P29466	Caspase-1	86.43%	96.85%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.38%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.16%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.09%	97.50%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	85.99%	92.50%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	85.58%	88.42%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.41%	96.95%
CHEMBL3234	P08631	Tyrosine-protein kinase HCK	85.26%	88.89%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	85.07%	81.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.89%	97.21%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	84.87%	88.81%
CHEMBL4015	P41597	C-C chemokine receptor type 2	84.65%	98.57%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.65%	90.08%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.22%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.71%	95.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.47%	90.24%
CHEMBL283	P08254	Matrix metalloproteinase 3	83.39%	97.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.32%	95.89%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.99%	96.33%
CHEMBL3691	Q13822	Autotaxin	82.91%	96.39%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.86%	82.38%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.81%	92.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.40%	94.45%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.18%	98.46%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.01%	95.27%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.01%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.90%	89.33%
CHEMBL274	P51681	C-C chemokine receptor type 5	81.56%	98.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.39%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.06%	93.03%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.83%	96.25%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.75%	95.83%
CHEMBL333	P08253	Matrix metalloproteinase-2	80.40%	96.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587584
• LOTUS: LTS0100647
• wikiData: Q77569757