3-[9-(2-amino-1-hydroxy-2-oxoethyl)-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[3-hydroxy-2-[(3-propyloxirane-2-carbonyl)amino]propanoyl]amino]-27-(1H-indol-3-ylmethyl)-3-(1H-indol-3-ylmethylidene)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid

Details

• Internal ID: 69ffb871-52d0-48c2-9b6e-52997091ffee
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-[9-(2-amino-1-hydroxy-2-oxoethyl)-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[3-hydroxy-2-[(3-propyloxirane-2-carbonyl)amino]propanoyl]amino]-27-(1H-indol-3-ylmethyl)-3-(1H-indol-3-ylmethylidene)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid
• InChI: InChI=1S/C66H76N14O26/c1-3-8-44-54(106-44)65(103)77-43(27-81)61(99)79-50-28(2)105-66(104)42(20-31-25-69-36-12-7-5-10-34(31)36)76-57(95)37(17-18-46(84)85)71-64(102)52(53(92)55(67)93)78-45(83)26-70-56(94)39(21-47(86)87)75-63(101)51(29-13-15-32(82)16-14-29)80-60(98)41(23-49(90)91)73-59(97)40(22-48(88)89)72-58(96)38(74-62(50)100)19-30-24-68-35-11-6-4-9-33(30)35/h4-7,9-16,20,24-25,28,37-41,43-44,50-54,68-69,81-82,92H,3,8,17-19,21-23,26-27H2,1-2H3,(H2,67,93)(H,70,94)(H,71,102)(H,72,96)(H,73,97)(H,74,100)(H,75,101)(H,76,95)(H,77,103)(H,78,83)(H,79,99)(H,80,98)(H,84,85)(H,86,87)(H,88,89)(H,90,91)
• InChI Key: SLGCKWXDQZMUCF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₆H₇₆N₁₄O₂₆
• Molecular Weight: 1481.40 g/mol
• Exact Mass: 1480.50551858 g/mol
• Topological Polar Surface Area (TPSA): 643.00 Ų
• XlogP: -2.90

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	99.93%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.34%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	98.94%	83.82%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	98.90%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.86%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.17%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	97.15%	98.59%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.15%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.69%	97.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	95.19%	88.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.18%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.12%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.76%	89.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	94.03%	83.10%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.51%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.08%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	92.30%	95.93%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	91.52%	91.81%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.25%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.40%	99.17%
CHEMBL259	P32245	Melanocortin receptor 4	89.92%	95.38%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.70%	95.83%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	88.68%	95.42%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.42%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.57%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	86.56%	94.73%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	86.26%	96.11%
CHEMBL340	P08684	Cytochrome P450 3A4	85.80%	91.19%
CHEMBL233	P35372	Mu opioid receptor	85.37%	97.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.12%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.57%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.84%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.81%	94.23%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.72%	95.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.82%	91.38%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	81.70%	82.50%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.63%	90.93%
CHEMBL4071	P08311	Cathepsin G	81.17%	94.64%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	80.71%	97.50%
CHEMBL4208	P20618	Proteasome component C5	80.65%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816497
• LOTUS: LTS0121850
• wikiData: Q104197405