Trichorovin-IVa

Details

• Internal ID: 012a0ebe-2622-4252-bc4f-72e19376e984
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• 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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide
• SMILES (Canonical): CC(C)CC(CO)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CC(C)CC(CO)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C57H100N12O13/c1-30(2)26-36(29-70)59-48(76)40-20-18-24-68(40)53(81)56(14,15)66-47(75)39(28-32(5)6)60-46(74)38(27-31(3)4)61-49(77)41-21-19-25-69(41)54(82)57(16,17)67-51(79)44(34(9)10)64-50(78)43(33(7)8)63-45(73)37(22-23-42(58)72)62-52(80)55(12,13)65-35(11)71/h30-34,36-41,43-44,70H,18-29H2,1-17H3,(H2,58,72)(H,59,76)(H,60,74)(H,61,77)(H,62,80)(H,63,73)(H,64,78)(H,65,71)(H,66,75)(H,67,79)
• InChI Key: CUFBHSCIAQRRRO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₁₀₀N₁₂O₁₃
• Molecular Weight: 1161.50 g/mol
• Exact Mass: 1160.75328129 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 2.70

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
CHEMBL3837	P07711	Cathepsin L	99.66%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.33%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.05%	97.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.80%	98.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.77%	98.94%
CHEMBL220	P22303	Acetylcholinesterase	98.45%	94.45%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	98.38%	92.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.00%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.42%	93.56%
CHEMBL4123	P30989	Neurotensin receptor 1	97.30%	96.67%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	96.86%	97.43%
CHEMBL259	P32245	Melanocortin receptor 4	96.39%	95.38%
CHEMBL237	P41145	Kappa opioid receptor	95.90%	98.10%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	95.76%	96.03%
CHEMBL3468	P55210	Caspase-7	95.24%	95.68%
CHEMBL3437	Q16853	Amine oxidase, copper containing	95.13%	94.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.72%	96.67%
CHEMBL2514	O95665	Neurotensin receptor 2	94.60%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.21%	100.00%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	93.97%	99.77%
CHEMBL4801	P29466	Caspase-1	93.94%	96.85%
CHEMBL340	P08684	Cytochrome P450 3A4	93.86%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.79%	96.47%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	93.27%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.06%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.01%	97.14%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.83%	96.31%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.64%	94.66%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.49%	97.64%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.19%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	92.00%	98.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.68%	98.05%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.85%	98.24%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	90.65%	83.14%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	90.62%	96.28%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.85%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.28%	93.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.65%	96.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.55%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.91%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.91%	82.69%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	87.73%	87.16%
CHEMBL274	P51681	C-C chemokine receptor type 5	87.01%	98.77%
CHEMBL321	P14780	Matrix metalloproteinase 9	86.99%	92.12%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.75%	97.47%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	86.61%	92.80%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.53%	90.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.36%	95.71%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	86.31%	92.50%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.29%	83.10%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.04%	96.90%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.81%	97.23%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.62%	98.75%
CHEMBL3018	Q9Y5Y6	Matriptase	85.44%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.36%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.04%	93.10%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	84.46%	88.42%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.38%	95.50%
CHEMBL206	P03372	Estrogen receptor alpha	84.26%	97.64%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.77%	89.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.73%	100.00%
CHEMBL5028	O14672	ADAM10	83.46%	97.50%
CHEMBL236	P41143	Delta opioid receptor	83.23%	99.35%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.10%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.91%	95.17%
CHEMBL1873	P00750	Tissue-type plasminogen activator	82.88%	93.33%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.61%	99.17%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.54%	86.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.47%	95.89%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.81%	95.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.40%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.32%	96.00%
CHEMBL4015	P41597	C-C chemokine receptor type 2	81.29%	98.57%
CHEMBL3691	Q13822	Autotaxin	81.23%	96.39%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.95%	95.36%
CHEMBL3776	Q14790	Caspase-8	80.84%	97.06%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.80%	96.95%
CHEMBL1801	P00747	Plasminogen	80.64%	92.44%
CHEMBL249	P25103	Neurokinin 1 receptor	80.52%	99.17%
CHEMBL283	P08254	Matrix metalloproteinase 3	80.47%	97.29%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.43%	91.81%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.02%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85150735
• LOTUS: LTS0124332
• wikiData: Q77385896