Cusperin A

Details

• Internal ID: 2ef56ffb-58c4-4ce6-b021-41dcb7beecd5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-N-(2-amino-2-oxoethyl)-1-[(E,3R)-3-hydroxy-6-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-2,4-dimethylhex-5-enoyl]pyrrolidine-2-carboxamide
• SMILES (Canonical): CC1C(OC(CC1=C)(C(C(=O)NC=CC(C)C(C(C)C(=O)N2CCCC2C(=O)NCC(=O)N)O)O)OC)C
• SMILES (Isomeric): C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)N/C=C/C(C)[C@H](C(C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N)O)O)OC)C
• InChI: InChI=1S/C26H42N4O8/c1-14(9-10-28-24(35)22(33)26(37-6)12-15(2)16(3)18(5)38-26)21(32)17(4)25(36)30-11-7-8-19(30)23(34)29-13-20(27)31/h9-10,14,16-19,21-22,32-33H,2,7-8,11-13H2,1,3-6H3,(H2,27,31)(H,28,35)(H,29,34)/b10-9+/t14?,16-,17?,18-,19+,21-,22-,26-/m1/s1
• InChI Key: VANNEGUZJFATRF-ZXJKYMOHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₂N₄O₈
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.30026431 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: -0.70

Synonyms

• cusperin
• DTXSID101047355

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.65%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.60%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.23%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.95%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	94.54%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.33%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.08%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.38%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	91.96%	91.19%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	90.55%	92.38%
CHEMBL4073	P09237	Matrix metalloproteinase 7	90.29%	97.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.98%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	89.46%	100.00%
CHEMBL4208	P20618	Proteasome component C5	89.28%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.94%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.90%	95.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.39%	98.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.85%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.61%	96.47%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.06%	99.18%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.75%	95.56%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.49%	95.36%
CHEMBL221	P23219	Cyclooxygenase-1	85.90%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.40%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.17%	96.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.96%	94.66%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	83.45%	98.24%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.23%	91.03%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.55%	96.21%
CHEMBL230	P35354	Cyclooxygenase-2	81.81%	89.63%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.38%	91.07%
CHEMBL5028	O14672	ADAM10	81.35%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.21%	94.33%
CHEMBL321	P14780	Matrix metalloproteinase 9	81.03%	92.12%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.81%	95.27%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.80%	97.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.63%	98.75%
CHEMBL3474	P14555	Phospholipase A2 group IIA	80.30%	94.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 138319181
• LOTUS: LTS0070737
• wikiData: Q104203028