6-hydroxy-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide

Details

• Internal ID: abfc34e7-ac54-4b76-a57f-e78ef613d33c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
• IUPAC Name: 6-hydroxy-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide
• SMILES (Canonical): CC(=C)CC(C(=O)C1(CO1)CO)NC(=O)C(CO)NC(=O)CCCCC(C)(C)O
• SMILES (Isomeric): CC(=C)C[C@@H](C(=O)[C@]1(CO1)CO)NC(=O)[C@H](CO)NC(=O)CCCCC(C)(C)O
• InChI: InChI=1S/C20H34N2O7/c1-13(2)9-14(17(26)20(11-24)12-29-20)22-18(27)15(10-23)21-16(25)7-5-6-8-19(3,4)28/h14-15,23-24,28H,1,5-12H2,2-4H3,(H,21,25)(H,22,27)/t14-,15-,20+/m0/s1
• InChI Key: UUYGJEDLSUBYHW-AUSJPIAWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄N₂O₇
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.23660143 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: -0.50

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
CHEMBL4040	P28482	MAP kinase ERK2	97.86%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.04%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.30%	99.17%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	90.73%	93.85%
CHEMBL340	P08684	Cytochrome P450 3A4	90.56%	91.19%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	90.09%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.02%	96.90%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.85%	89.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.82%	96.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.70%	94.66%
CHEMBL3401	O75469	Pregnane X receptor	89.52%	94.73%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	89.27%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.26%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.69%	97.21%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.19%	98.05%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.00%	95.71%
CHEMBL3776	Q14790	Caspase-8	87.69%	97.06%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.00%	89.05%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.87%	91.07%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.47%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.36%	97.14%
CHEMBL3468	P55210	Caspase-7	84.28%	95.68%
CHEMBL259	P32245	Melanocortin receptor 4	83.48%	95.38%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	83.10%	98.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.70%	89.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.46%	98.33%
CHEMBL236	P41143	Delta opioid receptor	82.00%	99.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.71%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.71%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.58%	94.45%
CHEMBL1873	P00750	Tissue-type plasminogen activator	80.58%	93.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.51%	90.71%
CHEMBL5028	O14672	ADAM10	80.47%	97.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.23%	89.34%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.12%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163007291
• LOTUS: LTS0211447
• wikiData: Q105279663