deamino-hLeu-Gly-D-aThr(1)-D-Tyr-D-Trp-D-Thr-aIle-Val-(1)

Details

• Internal ID: af1d96cd-4ae9-43a4-8fd8-bc4fef6bc02c
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[2-[[(3S,6S,9R,12R,15R,18R,19R)-6-[(2R)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-oxoethyl]-5-methylhexanamide
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)CCCC(C)C)C)C(C)C
• SMILES (Isomeric): CC[C@@H](C)[C@H]1C(=O)N[C@H](C(=O)O[C@@H]([C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)[C@H](C)O)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)CCCC(C)C)C)C(C)C
• InChI: InChI=1S/C48H68N8O11/c1-9-27(6)40-45(63)54-39(26(4)5)48(66)67-29(8)42(53-38(60)24-50-37(59)16-12-13-25(2)3)47(65)52-35(21-30-17-19-32(58)20-18-30)43(61)51-36(44(62)56-41(28(7)57)46(64)55-40)22-31-23-49-34-15-11-10-14-33(31)34/h10-11,14-15,17-20,23,25-29,35-36,39-42,49,57-58H,9,12-13,16,21-22,24H2,1-8H3,(H,50,59)(H,51,61)(H,52,65)(H,53,60)(H,54,63)(H,55,64)(H,56,62)/t27-,28+,29-,35-,36-,39+,40+,41-,42-/m1/s1
• InChI Key: NEXGSZAIWOZENU-NTGTWODBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₈N₈O₁₁
• Molecular Weight: 933.10 g/mol
• Exact Mass: 932.50075501 g/mol
• Topological Polar Surface Area (TPSA): 286.00 Ų
• XlogP: 5.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.59%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.41%	90.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.72%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.52%	99.17%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	94.34%	83.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.71%	89.00%
CHEMBL2535	P11166	Glucose transporter	93.21%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.70%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	92.62%	98.59%
CHEMBL1949	P62937	Cyclophilin A	91.87%	98.57%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.83%	97.64%
CHEMBL2996	Q05655	Protein kinase C delta	91.28%	97.79%
CHEMBL1937	Q92769	Histone deacetylase 2	90.91%	94.75%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.18%	90.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.82%	99.23%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.29%	88.56%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	88.15%	92.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.75%	96.47%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.19%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.63%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.45%	97.09%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	86.17%	96.37%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.94%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	85.77%	94.73%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.56%	96.67%
CHEMBL1293287	P14735	Insulin-degrading enzyme	84.39%	88.10%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.28%	93.10%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.90%	92.88%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.49%	85.14%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.90%	89.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.10%	96.90%
CHEMBL333	P08253	Matrix metalloproteinase-2	80.83%	96.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162980874
• LOTUS: LTS0128008
• wikiData: Q105178254