cyclo[Leu-D-N(Me)Val(3-OH)-D-OaIle-N(Me)Val-Phe-N(Me)Phe-D-Pro-Met(R-O)-N(Me)Val]

Details

• Internal ID: 16d5ef2d-a6da-4429-a497-c51002680aaf
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6S,9S,12R,15R,18S,21S,24S,27R)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-24-[2-[(R)-methylsulfinyl]ethyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
• SMILES (Canonical): CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)(C)O)C)CC(C)C)C(C)C)C)CCS(=O)C)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C
• SMILES (Isomeric): CC[C@H](C)[C@@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)O1)C(C)(C)O)C)CC(C)C)C(C)C)C)CC[S@](=O)C)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C
• InChI: InChI=1S/C59H90N8O12S/c1-16-38(8)48-57(75)65(13)47(37(6)7)52(70)62-43(33-39-24-19-17-20-25-39)54(72)63(11)45(34-40-26-21-18-22-27-40)56(74)67-30-23-28-44(67)50(68)60-41(29-31-80(15)78)53(71)64(12)46(36(4)5)51(69)61-42(32-35(2)3)55(73)66(14)49(58(76)79-48)59(9,10)77/h17-22,24-27,35-38,41-49,77H,16,23,28-34H2,1-15H3,(H,60,68)(H,61,69)(H,62,70)/t38-,41-,42-,43-,44+,45-,46-,47-,48+,49-,80+/m0/s1
• InChI Key: LWWLFVPYKYLVRJ-DZETYQFXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₀N₈O₁₂S
• Molecular Weight: 1135.50 g/mol
• Exact Mass: 1134.63989151 g/mol
• Topological Polar Surface Area (TPSA): 272.00 Ų
• XlogP: 6.30

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	99.82%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.77%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.49%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.03%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.63%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	93.72%	82.38%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.43%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.59%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.19%	93.03%
CHEMBL333	P08253	Matrix metalloproteinase-2	90.82%	96.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.90%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.19%	86.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.07%	90.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.01%	97.14%
CHEMBL1902	P62942	FK506-binding protein 1A	87.92%	97.05%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.90%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.67%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.49%	94.73%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.74%	90.08%
CHEMBL3524	P56524	Histone deacetylase 4	83.67%	92.97%
CHEMBL4616	Q92847	Ghrelin receptor	83.41%	92.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.16%	95.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.53%	96.37%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.91%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.25%	93.56%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.00%	99.18%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.59%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588892
• LOTUS: LTS0112808
• wikiData: Q105158615