Madurastatin D1

Details

• Internal ID: 2f7a1f2b-cea9-4677-9d7d-b6bd0d618735
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (4S)-N-[2-[[3-[hydroxy-[3-[(2R,4R)-1-[(3R)-1-hydroxy-2-oxopiperidin-3-yl]-2,3-dimethyl-5-oxoimidazolidin-4-yl]propyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
• SMILES (Canonical): CC1N(C(C(=O)N1C2CCCN(C2=O)O)CCCN(C(=O)CCNC(=O)CNC(=O)C3COC(=N3)C4=CC=CC=C4O)O)C
• SMILES (Isomeric): C[C@@H]1N([C@@H](C(=O)N1[C@@H]2CCCN(C2=O)O)CCCN(C(=O)CCNC(=O)CNC(=O)[C@@H]3COC(=N3)C4=CC=CC=C4O)O)C
• InChI: InChI=1S/C28H39N7O9/c1-17-32(2)20(28(41)35(17)21-9-6-14-34(43)27(21)40)8-5-13-33(42)24(38)11-12-29-23(37)15-30-25(39)19-16-44-26(31-19)18-7-3-4-10-22(18)36/h3-4,7,10,17,19-21,36,42-43H,5-6,8-9,11-16H2,1-2H3,(H,29,37)(H,30,39)/t17-,19+,20-,21-/m1/s1
• InChI Key: IJNYAEKIBWVLEZ-GFOJFJKKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₉N₇O₉
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.28092585 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: -0.90

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
CHEMBL2581	P07339	Cathepsin D	99.91%	98.95%
CHEMBL1914	P06276	Butyrylcholinesterase	97.33%	95.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.54%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.39%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.10%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.78%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.21%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.01%	82.69%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.78%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.81%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	86.19%	95.62%
CHEMBL220	P22303	Acetylcholinesterase	85.27%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.15%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.92%	90.17%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	81.83%	92.17%
CHEMBL5028	O14672	ADAM10	81.05%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	80.80%	94.73%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.68%	82.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.48%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683241
• LOTUS: LTS0079674
• wikiData: Q105114029