cyclo[Ala-D-Ala-D-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)-Nva-Sar-N(Me)Leu-Nva-N(Me)Leu]

Details

• Internal ID: 8a93053e-23e1-4fe1-ad9e-d44047f8b990
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,9R,12R,15S,18S,21S,24S,30S,33S)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3-propan-2-yl-21,30-dipropyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• InChI: InChI=1S/C63H113N11O12/c1-24-27-30-41(14)53(76)52-57(80)67-44(28-25-2)59(82)68(17)35-50(75)69(18)46(31-36(4)5)56(79)66-45(29-26-3)60(83)70(19)47(32-37(6)7)55(78)64-42(15)54(77)65-43(16)58(81)71(20)48(33-38(8)9)61(84)72(21)49(34-39(10)11)62(85)73(22)51(40(12)13)63(86)74(52)23/h24,27,36-49,51-53,76H,25-26,28-35H2,1-23H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-24+/t41-,42+,43-,44+,45+,46+,47+,48-,49+,51+,52+,53-/m1/s1
• InChI Key: RXPSXDYPRNOFLI-UBNJQIEQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₁₃N₁₁O₁₂
• Molecular Weight: 1216.60 g/mol
• Exact Mass: 1215.85701808 g/mol
• Topological Polar Surface Area (TPSA): 279.00 Ų
• XlogP: 7.80

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
CHEMBL1949	P62937	Cyclophilin A	99.21%	98.57%
CHEMBL2581	P07339	Cathepsin D	99.17%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.89%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.65%	96.09%
CHEMBL321	P14780	Matrix metalloproteinase 9	92.42%	92.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.15%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.09%	90.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.85%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.58%	99.23%
CHEMBL255	P29275	Adenosine A2b receptor	86.33%	98.59%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.58%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.42%	97.09%
CHEMBL4072	P07858	Cathepsin B	85.15%	93.67%
CHEMBL332	P03956	Matrix metalloproteinase-1	84.81%	94.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.45%	90.08%
CHEMBL333	P08253	Matrix metalloproteinase-2	84.29%	96.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.26%	94.45%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.25%	92.32%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.97%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.62%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.55%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.66%	96.47%
CHEMBL4208	P20618	Proteasome component C5	81.49%	90.00%
CHEMBL299	P17252	Protein kinase C alpha	81.32%	98.03%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.66%	97.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.66%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.17%	97.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.12%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163049151
• LOTUS: LTS0073509
• wikiData: Q105247218