3,18-Dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

Details

• Internal ID: 717439af-446d-4ef1-b9cd-276dd37abe7f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES (Canonical): CC1C(=O)NC(CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)C(C(=O)N1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(CO)N(C)C(=O)CCCCCCCCC(C)C)O)C(=O)O
• SMILES (Isomeric): CC1C(=O)NC(CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)C(C(=O)N1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(CO)N(C)C(=O)CCCCCCCCC(C)C)O)C(=O)O
• InChI: InChI=1S/C42H60N6O11/c1-24(2)13-11-9-7-8-10-12-14-35(52)47(5)32(23-49)40(56)44-25(3)38(54)43-22-36(53)48(6)37-28-16-18-34(51)30(21-28)29-19-27(15-17-33(29)50)20-31(42(58)59)46-39(55)26(4)45-41(37)57/h15-19,21,24-26,31-32,37,49-51H,7-14,20,22-23H2,1-6H3,(H,43,54)(H,44,56)(H,45,57)(H,46,55)(H,58,59)
• InChI Key: YFSXYWAZCKMYJN-UHFFFAOYSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₀N₆O₁₁
• Molecular Weight: 825.00 g/mol
• Exact Mass: 824.43200675 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: 3.90

Synonyms

• orb1980995
• HY-P3884
• CS-0626869

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	99.93%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.38%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.22%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	97.33%	90.71%
CHEMBL220	P22303	Acetylcholinesterase	96.53%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.03%	96.38%
CHEMBL236	P41143	Delta opioid receptor	94.72%	99.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.13%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.85%	93.56%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	93.12%	85.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.31%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.80%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.86%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	89.89%	94.73%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.43%	90.08%
CHEMBL2514	O95665	Neurotensin receptor 2	87.39%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.29%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	87.21%	91.19%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.88%	85.31%
CHEMBL3524	P56524	Histone deacetylase 4	85.15%	92.97%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.10%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.03%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.01%	96.90%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.51%	96.37%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.31%	98.05%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.19%	93.03%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.34%	90.93%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.98%	94.66%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 17753843
• LOTUS: LTS0224040
• wikiData: Q104201653