(1R,11R,14R,20S,23S,29R,32S,35S,38R,48R)-11-amino-38-benzyl-32-[(1R)-1-hydroxyethyl]-14-[2-[(S)-methylsulfinyl]ethyl]-23-propan-2-yl-2,13,16,22,25,31,34,37,40-nonazanonacyclo[33.11.1.11,37.12,9.03,8.016,20.025,29.041,46.040,48]nonatetraconta-3,5,7,9(49),41,43,45-heptaene-12,15,21,24,30,33,36,39-octone

Details

• Internal ID: c68225ea-5e5e-4dc9-8cdc-8bc094215cb0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (1R,11R,14R,20S,23S,29R,32S,35S,38R,48R)-11-amino-38-benzyl-32-[(1R)-1-hydroxyethyl]-14-[2-[(S)-methylsulfinyl]ethyl]-23-propan-2-yl-2,13,16,22,25,31,34,37,40-nonazanonacyclo[33.11.1.11,37.12,9.03,8.016,20.025,29.041,46.040,48]nonatetraconta-3,5,7,9(49),41,43,45-heptaene-12,15,21,24,30,33,36,39-octone
• InChI: InChI=1S/C55H66N10O10S/c1-30(2)44-53(74)62-24-13-21-42(62)48(69)60-45(31(3)66)49(70)58-38-28-55(35-17-9-11-19-40(35)64-52(73)43(65(51(38)72)54(55)64)26-32-14-6-5-7-15-32)63-29-33(34-16-8-10-18-39(34)63)27-36(56)46(67)57-37(22-25-76(4)75)50(71)61-23-12-20-41(61)47(68)59-44/h5-11,14-19,29-31,36-38,41-45,54,66H,12-13,20-28,56H2,1-4H3,(H,57,67)(H,58,70)(H,59,68)(H,60,69)/t31-,36-,37-,38+,41+,42-,43-,44+,45+,54+,55-,76+/m1/s1
• InChI Key: YZVHZBGZAVQQDY-OBWUTWGYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₆₆N₁₀O₁₀S
• Molecular Weight: 1059.20 g/mol
• Exact Mass: 1058.46840951 g/mol
• Topological Polar Surface Area (TPSA): 285.00 Ų
• XlogP: 2.00

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	99.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.68%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.08%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.52%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.27%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.15%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.49%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.43%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.95%	95.89%
CHEMBL3384	Q16512	Protein kinase N1	93.24%	80.71%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.72%	82.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.04%	90.08%
CHEMBL217	P14416	Dopamine D2 receptor	89.91%	95.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.48%	97.25%
CHEMBL1978	P11511	Cytochrome P450 19A1	88.05%	91.76%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	87.55%	90.71%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	87.40%	90.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.47%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.46%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.85%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.43%	97.14%
CHEMBL1902	P62942	FK506-binding protein 1A	85.26%	97.05%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.24%	93.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.13%	96.31%
CHEMBL4208	P20618	Proteasome component C5	85.00%	90.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.59%	99.18%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.10%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	82.51%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.34%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	82.15%	94.75%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.96%	93.81%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	80.77%	95.48%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.47%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163057561
• LOTUS: LTS0110473
• wikiData: Q105369498