cyclo[DL-Ala-bAla-DL-Leu-D-N(Me)Ile-xiThr-bAla-Leu-N(Me)aIle-bAla-Val-N(Me)Val]

Details

• Internal ID: 5ad62b2f-5bb8-4d03-9058-dfce982ea7da
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6R,19S,22S,29S,32S)-6,29-bis[(2R)-butan-2-yl]-3-(1-hydroxyethyl)-7,16,20,30-tetramethyl-9,32-bis(2-methylpropyl)-19,22-di(propan-2-yl)-1,4,7,10,14,17,20,23,27,30,33-undecazacyclohexatriacontane-2,5,8,11,15,18,21,24,28,31,34-undecone
• SMILES (Canonical): CCC(C)C1C(=O)NCCC(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCC(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCC(=O)NC(C(=O)N1C)CC(C)C)C(C)O)C(C)CC)C)CC(C)C)C)C(C)C)C)C(C)C
• SMILES (Isomeric): CC[C@@H](C)[C@H]1C(=O)NCCC(=O)N[C@H](C(=O)N([C@H](C(=O)NC(C(=O)NCCC(=O)NC(C(=O)N([C@@H](C(=O)N[C@H](C(=O)NCCC(=O)N[C@H](C(=O)N1C)CC(C)C)C(C)O)[C@H](C)CC)C)CC(C)C)C)C(C)C)C)C(C)C
• InChI: InChI=1S/C53H95N11O12/c1-18-32(11)44-48(71)56-25-22-40(68)60-41(30(7)8)53(76)62(15)43(31(9)10)49(72)57-34(13)46(69)54-23-20-38(66)59-37(27-29(5)6)52(75)64(17)45(33(12)19-2)50(73)61-42(35(14)65)47(70)55-24-21-39(67)58-36(26-28(3)4)51(74)63(44)16/h28-37,41-45,65H,18-27H2,1-17H3,(H,54,69)(H,55,70)(H,56,71)(H,57,72)(H,58,67)(H,59,66)(H,60,68)(H,61,73)/t32-,33-,34?,35?,36+,37?,41+,42+,43+,44+,45-/m1/s1
• InChI Key: NBLJRHLSLOVDIO-QHCGDLAVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₉₅N₁₁O₁₂
• Molecular Weight: 1078.40 g/mol
• Exact Mass: 1077.71616751 g/mol
• Topological Polar Surface Area (TPSA): 314.00 Ų
• XlogP: 3.40

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	99.71%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.06%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.76%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	96.09%	98.59%
CHEMBL1949	P62937	Cyclophilin A	94.18%	98.57%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.86%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.45%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.38%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	90.87%	95.93%
CHEMBL228	P31645	Serotonin transporter	90.23%	95.51%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.92%	94.66%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.33%	90.93%
CHEMBL332	P03956	Matrix metalloproteinase-1	89.06%	94.50%
CHEMBL2996	Q05655	Protein kinase C delta	87.94%	97.79%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.08%	90.71%
CHEMBL4208	P20618	Proteasome component C5	86.07%	90.00%
CHEMBL2443	P49862	Kallikrein 7	85.87%	94.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	84.15%	96.31%
CHEMBL4616	Q92847	Ghrelin receptor	84.03%	92.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.43%	89.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.29%	82.38%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.14%	88.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.71%	95.56%
CHEMBL321	P14780	Matrix metalloproteinase 9	82.54%	92.12%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	82.46%	94.36%
CHEMBL299	P17252	Protein kinase C alpha	82.29%	98.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.21%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.16%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.43%	93.56%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.38%	90.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.20%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102010366
• LOTUS: LTS0181408
• wikiData: Q105176837