Trichokonin-Ib

Details

• Internal ID: 18a21aa6-fc26-4273-a179-1edf87254968
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[2-[[2-[2-[[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]acetyl]amino]-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]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide
• SMILES (Canonical): CC(C)CC(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)CNC(=O)C(C)(C)NC(=O)C(C(C)C)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)CNC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CC(C)CC(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)CNC(=O)C(C)(C)NC(=O)C(C(C)C)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)CNC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C89H147N23O24/c1-45(2)40-56(70(125)108-89(24,25)81(136)112-39-29-32-57(112)71(126)102-63(46(3)4)72(127)110-88(22,23)80(135)111-87(20,21)78(133)101-54(34-37-59(91)116)68(123)100-53(33-36-58(90)115)67(122)97-52(44-113)41-51-30-27-26-28-31-51)98-61(118)42-93-75(130)83(12,13)109-73(128)64(47(5)6)103-79(134)86(18,19)107-69(124)55(35-38-60(92)117)99-65(120)48(7)95-77(132)85(16,17)106-66(121)49(8)96-76(131)84(14,15)105-62(119)43-94-74(129)82(10,11)104-50(9)114/h26-28,30-31,45-49,52-57,63-64,113H,29,32-44H2,1-25H3,(H2,90,115)(H2,91,116)(H2,92,117)(H,93,130)(H,94,129)(H,95,132)(H,96,131)(H,97,122)(H,98,118)(H,99,120)(H,100,123)(H,101,133)(H,102,126)(H,103,134)(H,104,114)(H,105,119)(H,106,121)(H,107,124)(H,108,125)(H,109,128)(H,110,127)(H,111,135)
• InChI Key: FATPXEYUKIVQRZ-UHFFFAOYSA-N
• Popularity: 1 reference 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: -3.20

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
CHEMBL2581	P07339	Cathepsin D	99.97%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.59%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.68%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.68%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	97.65%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	97.13%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.41%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	95.81%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.67%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.25%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.16%	97.14%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.57%	98.24%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.39%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.91%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	93.77%	91.19%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	93.05%	96.03%
CHEMBL2514	O95665	Neurotensin receptor 2	92.77%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.05%	82.69%
CHEMBL1873	P00750	Tissue-type plasminogen activator	91.74%	93.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.65%	93.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.62%	97.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.70%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	90.59%	98.94%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.51%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.31%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.89%	95.17%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	88.43%	83.14%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	87.34%	88.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.17%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.00%	95.89%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	85.91%	92.80%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.86%	83.10%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	85.77%	81.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.75%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.70%	94.45%
CHEMBL2664	P23526	Adenosylhomocysteinase	85.25%	86.67%
CHEMBL5028	O14672	ADAM10	84.09%	97.50%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	84.08%	97.50%
CHEMBL2535	P11166	Glucose transporter	83.98%	98.75%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.73%	96.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.41%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	83.18%	95.38%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.35%	89.33%
CHEMBL4123	P30989	Neurotensin receptor 1	81.87%	96.67%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	81.38%	82.86%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.29%	95.83%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.78%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.43%	93.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.29%	95.50%
CHEMBL249	P25103	Neurokinin 1 receptor	80.13%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587114
• LOTUS: LTS0039722
• wikiData: Q77521695