Trichorovin-XI

Details

• Internal ID: 83479f12-d52e-42dd-bef6-3435740023b7
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-4-methylpentan-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]butanediamide
• InChI: InChI=1S/C58H102N12O13/c1-31(2)24-37(30-71)60-51(79)43-20-18-22-69(43)54(82)57(14,15)67-50(78)41(28-35(9)10)63-47(75)39(26-33(5)6)64-52(80)44-21-19-23-70(44)55(83)58(16,17)68-49(77)40(27-34(7)8)62-46(74)38(25-32(3)4)61-48(76)42(29-45(59)73)65-53(81)56(12,13)66-36(11)72/h31-35,37-44,71H,18-30H2,1-17H3,(H2,59,73)(H,60,79)(H,61,76)(H,62,74)(H,63,75)(H,64,80)(H,65,81)(H,66,72)(H,67,78)(H,68,77)
• InChI Key: OZJBGJATPXWETC-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:191258
• 2-((1-hydroxy-2-((1-hydroxyethylidene)amino)-2-methylpropylidene)amino)-N-(1-((1-((1-(2-((1-((1-((1-(2-((1-hydroxy-4-methylpentan-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)butanediimidate
• 2-((2-acetamido-2-methylpropanoyl)amino)-N-(1-((1-((1-(2-((1-((1-((1-(2-((1-hydroxy-4-methylpentan-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)butanediamide
• 2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)-N-{1-[(1-{[1-(2-{[1-({1-[(1-{2-[(1-hydroxy-4-methylpentan-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}butanediimidate
• 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-4-methylpentan-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]butanediamide
• SCHEMBL31638749
• CHEBI:203091

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	99.29%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.16%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.47%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.28%	97.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.61%	98.33%
CHEMBL237	P41145	Kappa opioid receptor	96.57%	98.10%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	96.34%	98.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.01%	93.56%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	95.82%	97.43%
CHEMBL4123	P30989	Neurotensin receptor 1	95.78%	96.67%
CHEMBL3468	P55210	Caspase-7	95.37%	95.68%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	95.16%	92.38%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	95.01%	96.95%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.94%	96.03%
CHEMBL340	P08684	Cytochrome P450 3A4	94.06%	91.19%
CHEMBL3437	Q16853	Amine oxidase, copper containing	93.51%	94.00%
CHEMBL259	P32245	Melanocortin receptor 4	92.96%	95.38%
CHEMBL321	P14780	Matrix metalloproteinase 9	92.88%	92.12%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.87%	97.14%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.83%	94.66%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.65%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	92.48%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	92.36%	98.89%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.32%	96.31%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	92.32%	96.67%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.00%	97.64%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	91.97%	99.77%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.62%	97.50%
CHEMBL4801	P29466	Caspase-1	91.60%	96.85%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.29%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.00%	96.47%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.65%	98.24%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.29%	83.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.28%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.93%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.25%	94.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.21%	97.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.17%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.79%	90.08%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.30%	90.93%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.18%	98.05%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.97%	93.00%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	84.47%	92.80%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	84.13%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.66%	98.75%
CHEMBL5028	O14672	ADAM10	83.13%	97.50%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	83.00%	96.28%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.84%	90.71%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	82.54%	83.14%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.40%	93.10%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.34%	88.42%
CHEMBL4015	P41597	C-C chemokine receptor type 2	82.26%	98.57%
CHEMBL1801	P00747	Plasminogen	82.24%	92.44%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.12%	96.90%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.00%	96.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.89%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.82%	95.50%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.46%	92.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.39%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.37%	100.00%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.99%	95.27%
CHEMBL1873	P00750	Tissue-type plasminogen activator	80.69%	93.33%
CHEMBL236	P41143	Delta opioid receptor	80.64%	99.35%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.56%	95.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.52%	89.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.47%	99.17%
CHEMBL274	P51681	C-C chemokine receptor type 5	80.42%	98.77%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.28%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584759
• LOTUS: LTS0135954
• wikiData: Q77375336