21978C2(D-Asn11)

Details

• Internal ID: ea778230-1502-4a38-bb2a-f2a498ac04bd
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-9-(2-amino-2-oxoethyl)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-dimethyl-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]-4-oxobutanoic acid
• InChI: InChI=1S/C75H106N18O26/c1-36(2)17-10-8-6-7-9-11-23-56(97)85-46(26-40-33-80-44-21-15-13-18-41(40)44)69(112)88-48(29-55(79)96)70(113)90-51(32-62(106)107)72(115)93-64-39(5)119-75(118)52(27-53(94)42-19-12-14-20-43(42)77)91-74(117)63(37(3)25-59(100)101)92-71(114)47(28-54(78)95)86-58(99)34-81-66(109)49(30-60(102)103)87-65(108)38(4)83-68(111)50(31-61(104)105)89-67(110)45(22-16-24-76)84-57(98)35-82-73(64)116/h12-15,18-21,33,36-39,45-52,63-64,80H,6-11,16-17,22-32,34-35,76-77H2,1-5H3,(H2,78,95)(H2,79,96)(H,81,109)(H,82,116)(H,83,111)(H,84,98)(H,85,97)(H,86,99)(H,87,108)(H,88,112)(H,89,110)(H,90,113)(H,91,117)(H,92,114)(H,93,115)(H,100,101)(H,102,103)(H,104,105)(H,106,107)/t37?,38-,39+,45+,46+,47-,48-,49+,50+,51+,52+,63+,64+/m1/s1
• InChI Key: XWXIXPWFHRYZNW-GPWJREGUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₁₀₆N₁₈O₂₆
• Molecular Weight: 1675.70 g/mol
• Exact Mass: 1674.75256556 g/mol
• Topological Polar Surface Area (TPSA): 725.00 Ų
• XlogP: -5.30

Synonyms

• RefChem:89675
• (3S)-3-(((2R)-4-amino-2-(((2S)-3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl)amino)-4-oxobutanoyl)amino)-4-(((3S,6S,9R,15S,18R,21S,24S,30S,31S)-9-(2-amino-2-oxoethyl)-3-(2-(2-aminophenyl)-2-oxoethyl)-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-dimethyl-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)-4-oxobutanoic acid
• (3S)-3-(((3S,6S,9R,15S,18R,21S,24S,30S,31S)-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-((C-hydroxycarbonimidoyl)methyl)-18,31-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl)-C-hydroxycarbonimidoyl)-3-(((2R)-1-hydroxy-2-(((2S)-1-hydroxy-2-((1-hydroxy-10-methylundecylidene)amino)-3-(1H-indol-3-yl)propylidene)amino)-3-(C-hydroxycarbonimidoyl)propylidene)amino)propanoate
• (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-9-(2-amino-2-oxoethyl)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-dimethyl-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]-4-oxobutanoic acid
• (3S)-3-{[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-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-[(C-hydroxycarbonimidoyl)methyl]-18,31-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]-C-hydroxycarbonimidoyl}-3-{[(2R)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-10-methylundecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)propylidene]amino}propanoate
• (3S)-4-(((3S,6S,9R,15S,18R,21S,24S,30S,31S)-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-(((2R)-1,4-dihydroxy-2-(((2S)-1-hydroxy-2-((1-hydroxy-10-methylundecylidene)amino)-3-(1H-indol-3-yl)propylidene)amino)-4-iminobutylidene)amino)-4-hydroxybutanoic acid
• (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-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-[[(2R)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[(1-hydroxy-10-methylundecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid
• CHEBI:197768

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	99.91%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.91%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.97%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	98.83%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.75%	96.09%
CHEMBL3837	P07711	Cathepsin L	97.99%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.41%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.91%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	96.74%	90.20%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	96.57%	88.42%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	94.53%	96.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.01%	90.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.59%	97.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.65%	97.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.65%	98.05%
CHEMBL230	P35354	Cyclooxygenase-2	91.55%	89.63%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.53%	96.90%
CHEMBL2535	P11166	Glucose transporter	91.43%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.22%	97.14%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	90.90%	82.86%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.06%	96.47%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	89.52%	95.20%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.02%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.60%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	88.41%	94.73%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.80%	88.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.75%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.41%	85.14%
CHEMBL4581	P52732	Kinesin-like protein 1	86.58%	93.18%
CHEMBL4071	P08311	Cathepsin G	86.24%	94.64%
CHEMBL213	P08588	Beta-1 adrenergic receptor	86.14%	95.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.01%	98.33%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	85.87%	96.28%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	84.69%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.13%	94.66%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.94%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.89%	89.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.73%	97.64%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.41%	83.10%
CHEMBL3891	P07384	Calpain 1	83.06%	93.04%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.85%	89.62%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.76%	92.32%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.43%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.19%	86.33%
CHEMBL1949	P62937	Cyclophilin A	81.02%	98.57%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.78%	90.08%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.73%	95.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.36%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583159
• LOTUS: LTS0156508
• wikiData: Q75055104