21978C3(D-Asn11)

Details

• Internal ID: ada54274-3370-489b-98e6-6ba7638ee574
• 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-methyldodecanoylamino)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
• SMILES (Canonical): CCC(C)CCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)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)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CC(=O)N)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C
• SMILES (Isomeric): CCC(C)CCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CC(=O)N)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C
• 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)/t37?,38?,39-,40+,46+,47+,48-,49-,50+,51+,52+,53+,64+,65+/m1/s1
• InChI Key: LUPZMLZLNCJXSE-FHWNGLMBSA-N
• Popularity: 1 reference 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): 725.00 Ų
• XlogP: -4.80

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	99.86%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.38%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.90%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	98.64%	93.10%
CHEMBL3837	P07711	Cathepsin L	98.04%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.20%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.07%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	96.05%	90.17%
CHEMBL1255126	O15151	Protein Mdm4	95.54%	90.20%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	94.01%	97.23%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	93.91%	88.42%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	93.49%	96.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.99%	97.09%
CHEMBL2535	P11166	Glucose transporter	91.92%	98.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.74%	96.90%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.88%	97.14%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.21%	98.05%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.66%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.14%	99.23%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	88.58%	95.20%
CHEMBL3401	O75469	Pregnane X receptor	88.17%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.00%	94.45%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	87.84%	82.86%
CHEMBL230	P35354	Cyclooxygenase-2	87.57%	89.63%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.45%	93.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.02%	94.66%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.74%	98.33%
CHEMBL4581	P52732	Kinesin-like protein 1	85.60%	93.18%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.46%	89.50%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	85.07%	96.28%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	85.06%	100.00%
CHEMBL4071	P08311	Cathepsin G	85.05%	94.64%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.43%	88.56%
CHEMBL255	P29275	Adenosine A2b receptor	84.30%	98.59%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.96%	89.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.95%	95.56%
CHEMBL4801	P29466	Caspase-1	83.56%	96.85%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.15%	89.62%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.04%	97.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.31%	86.33%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.16%	83.10%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.96%	95.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.95%	95.50%
CHEMBL1949	P62937	Cyclophilin A	81.68%	98.57%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.13%	92.32%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	80.64%	98.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.06%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586281
• LOTUS: LTS0154887
• wikiData: Q77502975