4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(2-hydroxy-2-iminoethyl)-18,31-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]imino]-3-[[1,4-dihydroxy-2-[[1-hydroxy-2-[(1-hydroxy-10-methyldodecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid

Details

• Internal ID: 550a36d5-ee7e-4fa2-97e5-508ea89c5f86
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(2-hydroxy-2-iminoethyl)-18,31-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]imino]-3-[[1,4-dihydroxy-2-[[1-hydroxy-2-[(1-hydroxy-10-methyldodecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid
• InChI: InChI=1S/C76H108N18O26/c1-6-37(2)18-11-9-7-8-10-12-24-57(98)86-47(27-41-34-81-45-22-16-14-19-42(41)45)70(113)89-49(30-56(80)97)71(114)91-52(33-63(107)108)73(116)94-65-40(5)120-76(119)53(28-54(95)43-20-13-15-21-44(43)78)92-75(118)64(38(3)26-60(101)102)93-72(115)48(29-55(79)96)87-59(100)35-82-67(110)50(31-61(103)104)88-66(109)39(4)84-69(112)51(32-62(105)106)90-68(111)46(23-17-25-77)85-58(99)36-83-74(65)117/h13-16,19-22,34,37-40,46-53,64-65,81H,6-12,17-18,23-33,35-36,77-78H2,1-5H3,(H2,79,96)(H2,80,97)(H,82,110)(H,83,117)(H,84,112)(H,85,99)(H,86,98)(H,87,100)(H,88,109)(H,89,113)(H,90,111)(H,91,114)(H,92,118)(H,93,115)(H,94,116)(H,101,102)(H,103,104)(H,105,106)(H,107,108)
• InChI Key: LUPZMLZLNCJXSE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₆H₁₀₈N₁₈O₂₆
• Molecular Weight: 1689.80 g/mol
• Exact Mass: 1688.76821562 g/mol
• Topological Polar Surface Area (TPSA): 772.00 Ų
• XlogP: 1.70

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	99.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.43%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.51%	95.56%
CHEMBL2581	P07339	Cathepsin D	98.12%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.81%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.31%	99.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	93.05%	91.71%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.61%	88.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.37%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.75%	97.09%
CHEMBL2535	P11166	Glucose transporter	87.91%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.54%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.49%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.45%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.43%	99.15%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.07%	94.62%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.86%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.34%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.03%	96.47%
CHEMBL1255126	O15151	Protein Mdm4	82.52%	90.20%
CHEMBL1937	Q92769	Histone deacetylase 2	82.18%	94.75%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.98%	96.37%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.86%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.07%	95.89%
CHEMBL325	Q13547	Histone deacetylase 1	81.05%	95.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163195965
• LOTUS: LTS0223482
• wikiData: Q104171341