Malpinin D

Details

• Internal ID: 60880452-17c9-487e-ac88-7e8b28c279d3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2R)-2-[[(E)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]but-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• InChI: InChI=1S/C42H58N10O8/c1-7-29(36(54)51-33(41(59)60)21-27-22-46-30-17-12-11-16-28(27)30)48-38(56)32(20-26-14-9-8-10-15-26)50-40(58)35(24(4)5)52-37(55)31(18-13-19-45-42(43)44)49-39(57)34(23(2)3)47-25(6)53/h7-12,14-17,22-24,31-35,46H,13,18-21H2,1-6H3,(H,47,53)(H,48,56)(H,49,57)(H,50,58)(H,51,54)(H,52,55)(H,59,60)(H4,43,44,45)/b29-7+/t31-,32+,33-,34-,35-/m1/s1
• InChI Key: JHQGBSNJGUUSJS-BOJMFMCZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₈N₁₀O₈
• Molecular Weight: 831.00 g/mol
• Exact Mass: 830.44390885 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: 2.80

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	99.68%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.61%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.54%	91.11%
CHEMBL4072	P07858	Cathepsin B	97.42%	93.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.29%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.89%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	96.17%	90.20%
CHEMBL4644	P41968	Melanocortin receptor 3	95.42%	99.52%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.33%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.21%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.67%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	92.83%	91.81%
CHEMBL259	P32245	Melanocortin receptor 4	92.41%	95.38%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	91.78%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.67%	97.64%
CHEMBL2535	P11166	Glucose transporter	90.50%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.12%	95.50%
CHEMBL4608	P33032	Melanocortin receptor 5	90.07%	97.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.48%	83.10%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.39%	100.00%
CHEMBL1808	P12821	Angiotensin-converting enzyme	89.25%	93.39%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.20%	97.23%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	88.16%	98.33%
CHEMBL221	P23219	Cyclooxygenase-1	88.03%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.00%	96.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	87.68%	96.28%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	86.40%	97.88%
CHEMBL2514	O95665	Neurotensin receptor 2	85.84%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	85.29%	87.45%
CHEMBL5028	O14672	ADAM10	84.96%	97.50%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.78%	88.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.49%	93.56%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	82.36%	95.48%
CHEMBL1293287	P14735	Insulin-degrading enzyme	82.05%	88.10%
CHEMBL4040	P28482	MAP kinase ERK2	81.77%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683165
• LOTUS: LTS0113024
• wikiData: Q105128157