(2R,3S,4S)-4-[[(2R,3S,4S)-4-[[(2R)-3-amino-2-[[(2R,3R,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]amino]propanoyl]amino]-2,3,5-trihydroxy-5-methylhexanoyl]amino]-N'-[(3S,6R,9R,12S,15S,18S,21R,24R,25R)-9-[(1S)-2-amino-1-methoxy-2-oxoethyl]-6-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-18-(3-aminopropyl)-21-[(1R)-1-hydroxyethyl]-4,13,25-trimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]-2,3-dimethylpentanediamide

Details

• Internal ID: df6eb058-1980-4b5a-8f45-f520128f3bec
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (2R,3S,4S)-4-[[(2R,3S,4S)-4-[[(2R)-3-amino-2-[[(2R,3R,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]amino]propanoyl]amino]-2,3,5-trihydroxy-5-methylhexanoyl]amino]-N'-[(3S,6R,9R,12S,15S,18S,21R,24R,25R)-9-[(1S)-2-amino-1-methoxy-2-oxoethyl]-6-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-18-(3-aminopropyl)-21-[(1R)-1-hydroxyethyl]-4,13,25-trimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]-2,3-dimethylpentanediamide
• SMILES (Canonical): CCC(C)CC(C)C(C(C)C(=O)NC(CN)C(=O)NC(C(C(C(=O)NC(C(C)C(C)C(=O)N)C(=O)NC1C(OC(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)O)CCCN)CC(C)C)C)CCC(=O)N)C(C(=O)N)OC)CC(=O)N)C)CC(C)C)C)O)O)C(C)(C)O)O
• SMILES (Isomeric): CC[C@@H](C)C[C@@H](C)[C@H]([C@@H](C)C(=O)N[C@H](CN)C(=O)N[C@@H]([C@@H]([C@H](C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(=O)N)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H](N(C(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)[C@@H](C)O)CCCN)CC(C)C)C)CCC(=O)N)[C@@H](C(=O)N)OC)CC(=O)N)C)CC(C)C)C)O)O)C(C)(C)O)O
• InChI: InChI=1S/C69H123N17O23/c1-18-31(6)26-32(7)50(90)35(10)57(95)79-41(28-71)59(97)84-54(69(13,14)107)51(91)52(92)65(103)80-46(33(8)34(9)55(74)93)61(99)82-48-37(12)109-68(106)43(25-30(4)5)86(16)67(105)40(27-45(73)89)78-64(102)49(53(108-17)56(75)94)83-60(98)42(21-22-44(72)88)85(15)66(104)39(24-29(2)3)77-58(96)38(20-19-23-70)76-62(100)47(36(11)87)81-63(48)101/h29-43,46-54,87,90-92,107H,18-28,70-71H2,1-17H3,(H2,72,88)(H2,73,89)(H2,74,93)(H2,75,94)(H,76,100)(H,77,96)(H,78,102)(H,79,95)(H,80,103)(H,81,101)(H,82,99)(H,83,98)(H,84,97)/t31-,32-,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43+,46+,47-,48-,49-,50-,51-,52-,53+,54+/m1/s1
• InChI Key: SMXZYGUPQGGYNP-MBNVAABASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₉H₁₂₃N₁₇O₂₃
• Molecular Weight: 1558.80 g/mol
• Exact Mass: 1557.89777324 g/mol
• Topological Polar Surface Area (TPSA): 664.00 Ų
• XlogP: -4.90

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
CHEMBL3837	P07711	Cathepsin L	99.85%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.52%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.26%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.49%	97.25%
CHEMBL255	P29275	Adenosine A2b receptor	98.02%	98.59%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	97.96%	97.31%
CHEMBL2094135	Q96BI3	Gamma-secretase	97.80%	98.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.31%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.34%	99.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	95.12%	95.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.75%	91.11%
CHEMBL2413	P32246	C-C chemokine receptor type 1	94.38%	89.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.80%	95.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.75%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.48%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.71%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.36%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.13%	97.29%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	92.09%	88.42%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.48%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.86%	97.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.73%	94.66%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.55%	96.90%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.44%	92.29%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.20%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.86%	86.33%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	89.56%	96.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.52%	92.88%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.61%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.34%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.32%	94.33%
CHEMBL1949	P62937	Cyclophilin A	85.97%	98.57%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.66%	97.64%
CHEMBL2514	O95665	Neurotensin receptor 2	85.28%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.53%	94.45%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.48%	96.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.31%	96.00%
CHEMBL1801	P00747	Plasminogen	83.59%	92.44%
CHEMBL332	P03956	Matrix metalloproteinase-1	83.40%	94.50%
CHEMBL5028	O14672	ADAM10	82.84%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.74%	91.19%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	82.08%	90.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.62%	90.08%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	80.64%	95.20%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.22%	95.27%
CHEMBL226	P30542	Adenosine A1 receptor	80.19%	95.93%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	80.09%	81.58%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163071182
• LOTUS: LTS0122955
• wikiData: Q105256236