cyclo[DL-Ile-N(Me)Val-DL-Leu-D-N(Me)Val(3-OH)-D-N(Me)Val(4-OH)-OIle-D-N(Me)Val-D-Phe-N(Me)Phe-Pro]

Details

• Internal ID: 9665b7d7-86ab-42b0-96b1-71e3176da542
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6R,9R,12S,15R,18R,24S,30S)-3,6-dibenzyl-12,27-bis[(2S)-butan-2-yl]-15-(1-hydroxypropan-2-yl)-18-(2-hydroxypropan-2-yl)-4,10,16,19,25-pentamethyl-21-(2-methylpropyl)-9,24-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25,28-nonazabicyclo[28.3.0]tritriacontane-2,5,8,11,14,17,20,23,26,29-decone
• InChI: InChI=1S/C66H103N9O13/c1-19-41(9)50-62(83)71(15)51(39(5)6)57(78)67-46(34-38(3)4)60(81)74(18)55(66(12,13)87)64(85)73(17)53(43(11)37-76)65(86)88-54(42(10)20-2)63(84)72(16)52(40(7)8)58(79)68-47(35-44-28-23-21-24-29-44)59(80)70(14)49(36-45-30-25-22-26-31-45)61(82)75-33-27-32-48(75)56(77)69-50/h21-26,28-31,38-43,46-55,76,87H,19-20,27,32-37H2,1-18H3,(H,67,78)(H,68,79)(H,69,77)/t41-,42-,43?,46?,47+,48-,49-,50?,51-,52+,53+,54-,55-/m0/s1
• InChI Key: XLGICCRHFFBOEL-YBAJLSIGSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₆H₁₀₃N₉O₁₃
• Molecular Weight: 1230.60 g/mol
• Exact Mass: 1229.76753437 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: 8.20

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	99.87%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.51%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.55%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.01%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.66%	85.14%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.98%	96.31%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.43%	97.64%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.14%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.49%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.65%	97.14%
CHEMBL3524	P56524	Histone deacetylase 4	89.37%	92.97%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.95%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.04%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.74%	86.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.41%	90.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.89%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.73%	90.08%
CHEMBL1902	P62942	FK506-binding protein 1A	85.67%	97.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.45%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.02%	89.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.76%	95.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.46%	93.03%
CHEMBL3401	O75469	Pregnane X receptor	83.35%	94.73%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.95%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.61%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101613781
• LOTUS: LTS0080810
• wikiData: Q105329957