Trichorovin-IXb

Details

• Internal ID: acf37a59-56bd-4a62-9872-a92ac8bea1e5
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
• InChI: InChI=1S/C58H102N12O13/c1-31(2)26-38(60-46(74)37(22-23-45(59)73)65-53(81)56(12,13)66-36(11)72)47(75)61-40(28-33(5)6)49(77)67-57(14,15)54(82)69-24-18-20-43(69)51(79)63-39(27-32(3)4)48(76)62-41(29-34(7)8)50(78)68-58(16,17)55(83)70-25-19-21-44(70)52(80)64-42(30-71)35(9)10/h31-35,37-44,71H,18-30H2,1-17H3,(H2,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,79)(H,64,80)(H,65,81)(H,66,72)(H,67,77)(H,68,78)
• InChI Key: VGRQEGWDFKEBET-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₁₀₂N₁₂O₁₃
• Molecular Weight: 1175.50 g/mol
• Exact Mass: 1174.76893135 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 3.00

Synonyms

• RefChem:191253
• 2-((1-hydroxy-2-((1-hydroxyethylidene)amino)-2-methylpropylidene)amino)-N-(1-((1-((1-(2-((1-((1-((1-(2-((1-hydroxy-3-methylbutan-2-yl)-C-hydroxycarbonimidoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl)-3-methylbutyl)-C-hydroxycarbonimidoyl)-3-methylbutyl)-C-hydroxycarbonimidoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl)-3-methylbutyl)-C-hydroxycarbonimidoyl)-3-methylbutyl)pentanediimidate
• 2-((2-acetamido-2-methylpropanoyl)amino)-N-(1-((1-((1-(2-((1-((1-((1-(2-((1-hydroxy-3-methylbutan-2-yl)carbamoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)pentanediamide
• 2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)-N-{1-[(1-{[1-(2-{[1-({1-[(1-{2-[(1-hydroxy-3-methylbutan-2-yl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}pentanediimidate
• 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
• CHEBI:201326

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
CHEMBL3837	P07711	Cathepsin L	99.39%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.25%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.34%	97.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.09%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.90%	96.09%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	97.70%	98.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.52%	93.56%
CHEMBL237	P41145	Kappa opioid receptor	97.48%	98.10%
CHEMBL220	P22303	Acetylcholinesterase	97.46%	94.45%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	96.06%	92.38%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	96.06%	96.03%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.96%	98.24%
CHEMBL259	P32245	Melanocortin receptor 4	95.75%	95.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.34%	82.69%
CHEMBL4123	P30989	Neurotensin receptor 1	93.99%	96.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.98%	100.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.87%	96.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.79%	96.47%
CHEMBL2514	O95665	Neurotensin receptor 2	93.48%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.30%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.28%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.07%	97.64%
CHEMBL340	P08684	Cytochrome P450 3A4	92.72%	91.19%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	92.43%	97.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.39%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.84%	94.66%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	91.62%	97.43%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.14%	98.05%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.98%	83.10%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	90.90%	83.14%
CHEMBL4801	P29466	Caspase-1	90.84%	96.85%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.41%	94.00%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	89.51%	99.77%
CHEMBL3468	P55210	Caspase-7	89.31%	95.68%
CHEMBL333	P08253	Matrix metalloproteinase-2	88.73%	96.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.29%	90.71%
CHEMBL274	P51681	C-C chemokine receptor type 5	88.00%	98.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.86%	94.33%
CHEMBL3176	O43603	Galanin receptor 2	87.09%	98.89%
CHEMBL321	P14780	Matrix metalloproteinase 9	86.49%	92.12%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.23%	93.00%
CHEMBL3018	Q9Y5Y6	Matriptase	86.09%	98.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.62%	95.71%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	85.54%	96.28%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.42%	100.00%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	85.37%	92.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.35%	95.89%
CHEMBL1801	P00747	Plasminogen	85.18%	92.44%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.99%	90.08%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.63%	93.10%
CHEMBL1873	P00750	Tissue-type plasminogen activator	84.11%	93.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.05%	97.47%
CHEMBL5028	O14672	ADAM10	84.04%	97.50%
CHEMBL283	P08254	Matrix metalloproteinase 3	83.99%	97.29%
CHEMBL206	P03372	Estrogen receptor alpha	83.55%	97.64%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.54%	91.81%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.28%	95.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.15%	91.11%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	83.06%	92.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.50%	97.23%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	82.48%	81.29%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	82.42%	87.16%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.30%	82.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.18%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.10%	93.04%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.93%	95.89%
CHEMBL4015	P41597	C-C chemokine receptor type 2	81.43%	98.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.33%	99.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.23%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.13%	96.90%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.86%	97.86%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.86%	95.27%
CHEMBL3691	Q13822	Autotaxin	80.82%	96.39%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.76%	96.95%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.71%	99.18%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.67%	90.24%
CHEMBL236	P41143	Delta opioid receptor	80.58%	99.35%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.43%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584301
• LOTUS: LTS0080168
• wikiData: Q77310168