(4R)-5-[[(2S,3R)-4-amino-1-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-6-(2-carboxyethyl)-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid

Details

• Internal ID: 1d13db1f-9039-4dc3-b4ea-d66850690fb7
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (4R)-5-[[(2S,3R)-4-amino-1-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-6-(2-carboxyethyl)-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid
• SMILES (Canonical): CCC(C)CCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)O)C(=O)NC(C(C(=O)N)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN(C3=O)C)C)CC(=O)O)CCCCN)C(C(=O)O)OC)CC(=O)N)CCC(=O)O)C(C)CC)C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)CC(=O)N)[C@H](C(=O)O)OC)CCCCN)CC(=O)O)C)C)NC(=O)[C@H]([C@H](C(=O)N)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CCCCCCC(C)CC)C
• InChI: InChI=1S/C73H111N17O27/c1-9-35(3)19-13-11-12-14-23-49(92)80-45(29-39-32-77-41-21-16-15-20-40(39)41)66(107)83-44(25-27-53(97)98)65(106)88-57(59(101)61(76)102)70(111)87-56-38(6)117-73(115)55(36(4)10-2)86-64(105)43(24-26-52(95)96)84-67(108)46(30-48(75)91)81-50(93)33-78-69(110)58(60(116-8)72(113)114)89-63(104)42(22-17-18-28-74)82-68(109)47(31-54(99)100)85-62(103)37(5)79-51(94)34-90(7)71(56)112/h15-16,20-21,32,35-38,42-47,55-60,77,101H,9-14,17-19,22-31,33-34,74H2,1-8H3,(H2,75,91)(H2,76,102)(H,78,110)(H,79,94)(H,80,92)(H,81,93)(H,82,109)(H,83,107)(H,84,108)(H,85,103)(H,86,105)(H,87,111)(H,88,106)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,113,114)/t35?,36-,37-,38+,42+,43-,44+,45-,46+,47-,55-,56-,57-,58-,59+,60+/m0/s1
• InChI Key: VUWZKXRXFYKBQS-JWVPKTLISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇₃H₁₁₁N₁₇O₂₇
• Molecular Weight: 1658.80 g/mol
• Exact Mass: 1657.78353133 g/mol
• Topological Polar Surface Area (TPSA): 703.00 Ų
• XlogP: -4.90

Synonyms

• RefChem:108383
• (4R)-4-(((1S,2R)-1-(((3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-((2S)-butan-2-yl)-15-((R)-carboxy(methoxy)methyl)-6-(2-carboxyethyl)-21-(carboxymethyl)-5,8,11,14,17,20,23,26-octahydroxy-9-((C-hydroxycarbonimidoyl)methyl)-24,28,31-trimethyl-2,29-dioxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25-octaen-30-yl)-C-hydroxycarbonimidoyl)-2-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl)-4-(((2S)-1-hydroxy-2-((1-hydroxy-8-methyldecylidene)amino)-3-(1H-indol-3-yl)propylidene)amino)butanoate
• (4R)-4-{[(1S,2R)-1-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-15-[(R)-carboxy(methoxy)methyl]-6-(2-carboxyethyl)-21-(carboxymethyl)-5,8,11,14,17,20,23,26-octahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-24,28,31-trimethyl-2,29-dioxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25-octaen-30-yl]-C-hydroxycarbonimidoyl}-2-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-4-{[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}butanoate
• CHEBI:220154

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	99.85%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.80%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.33%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.61%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.20%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.65%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	95.32%	90.20%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	94.74%	88.42%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.65%	97.64%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	94.15%	96.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.10%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.65%	93.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.65%	98.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.53%	97.14%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	92.92%	91.81%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.12%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.87%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.49%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.21%	96.90%
CHEMBL1937	Q92769	Histone deacetylase 2	91.07%	94.75%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.05%	95.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.97%	98.33%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	90.93%	92.32%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.80%	82.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.66%	90.08%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.58%	89.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.47%	96.47%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.27%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	88.16%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.00%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.83%	93.99%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	87.80%	96.25%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.75%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.08%	95.89%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.17%	88.56%
CHEMBL1949	P62937	Cyclophilin A	84.57%	98.57%
CHEMBL4581	P52732	Kinesin-like protein 1	84.05%	93.18%
CHEMBL1781	P11387	DNA topoisomerase I	83.97%	97.00%
CHEMBL2535	P11166	Glucose transporter	83.30%	98.75%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	82.98%	96.28%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.76%	97.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.27%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.27%	95.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.06%	95.50%
CHEMBL255	P29275	Adenosine A2b receptor	81.82%	98.59%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.74%	96.00%
CHEMBL4071	P08311	Cathepsin G	81.65%	94.64%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	81.03%	85.83%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.73%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.66%	94.66%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.34%	89.00%
CHEMBL259	P32245	Melanocortin receptor 4	80.29%	95.38%

Plants that contains it

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Cross-Links

• PubChem: 132521890
• LOTUS: LTS0079596
• wikiData: Q105297494