Cervinin

Details

• Internal ID: c14c64b1-0787-49c7-a188-7ef1f07ed82d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-1-[2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES (Canonical): CC(C)CC(CO)NC(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C
• SMILES (Isomeric): C[C@@H](C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)CO)NC(=O)[C@@H]2CCCN2C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@@H]3CCCN3C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)C
• InChI: InChI=1S/C59H102N12O13/c1-32(2)28-38(31-72)62-51(80)44(35(7)8)64-49(78)42-23-20-26-70(42)53(82)57(13,14)65-45(74)36(9)60-48(77)41-22-19-25-69(41)54(83)58(15,16)67-47(76)40(30-34(5)6)63-52(81)56(11,12)68-50(79)43-24-21-27-71(43)55(84)59(17,18)66-46(75)39(29-33(3)4)61-37(10)73/h32-36,38-44,72H,19-31H2,1-18H3,(H,60,77)(H,61,73)(H,62,80)(H,63,81)(H,64,78)(H,65,74)(H,66,75)(H,67,76)(H,68,79)/t36-,38-,39-,40-,41-,42-,43-,44-/m0/s1
• InChI Key: UDYHMBXAJRPIAR-IMJZZGAESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₁₀₂N₁₂O₁₃
• Molecular Weight: 1187.50 g/mol
• Exact Mass: 1186.76893135 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: 3.10

Synonyms

• CHEMBL501179
• SCHEMBL1370387

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	99.66%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.00%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.97%	97.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.65%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.96%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL321	P14780	Matrix metalloproteinase 9	96.40%	92.12%
CHEMBL333	P08253	Matrix metalloproteinase-2	96.40%	96.31%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.76%	94.66%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	94.39%	98.94%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.26%	96.47%
CHEMBL237	P41145	Kappa opioid receptor	94.25%	98.10%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	93.95%	90.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.14%	97.14%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.07%	95.71%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	92.42%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	92.35%	91.19%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	92.33%	87.16%
CHEMBL4072	P07858	Cathepsin B	92.14%	93.67%
CHEMBL3468	P55210	Caspase-7	92.13%	95.68%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	91.84%	92.38%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.68%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.28%	100.00%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	90.78%	92.80%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.66%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	90.28%	100.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	90.04%	93.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.02%	97.47%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.84%	93.04%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	89.63%	99.77%
CHEMBL259	P32245	Melanocortin receptor 4	89.04%	95.38%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	88.48%	96.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.44%	94.33%
CHEMBL268	P43235	Cathepsin K	88.10%	96.85%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.50%	97.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.26%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.19%	94.45%
CHEMBL283	P08254	Matrix metalloproteinase 3	86.99%	97.29%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.71%	98.75%
CHEMBL267	P12931	Tyrosine-protein kinase SRC	86.54%	95.69%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.41%	97.64%
CHEMBL221	P23219	Cyclooxygenase-1	86.40%	90.17%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	86.25%	97.43%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.16%	96.90%
CHEMBL4801	P29466	Caspase-1	85.89%	96.85%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.82%	96.95%
CHEMBL4073	P09237	Matrix metalloproteinase 7	85.69%	97.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.61%	85.14%
CHEMBL3691	Q13822	Autotaxin	85.60%	96.39%
CHEMBL220	P22303	Acetylcholinesterase	85.58%	94.45%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.11%	98.46%
CHEMBL3176	O43603	Galanin receptor 2	85.06%	98.89%
CHEMBL4123	P30989	Neurotensin receptor 1	84.91%	96.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.69%	90.08%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.52%	93.10%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.34%	95.36%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	84.08%	83.14%
CHEMBL5028	O14672	ADAM10	83.36%	97.50%
CHEMBL1914	P06276	Butyrylcholinesterase	83.22%	95.00%
CHEMBL274	P51681	C-C chemokine receptor type 5	83.13%	98.77%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	83.04%	98.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.83%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.71%	95.89%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	82.71%	96.67%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.63%	97.86%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	82.62%	81.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.59%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.50%	100.00%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	81.77%	94.36%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.22%	91.03%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.19%	96.38%
CHEMBL4015	P41597	C-C chemokine receptor type 2	80.16%	98.57%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11286295
• LOTUS: LTS0204379
• wikiData: Q105270622