[(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-21-acetamido-18-benzyl-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methylpropyl] (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate

Details

• Internal ID: a9b42662-a663-449e-8471-ec3f5c17e6ea
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: [(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-21-acetamido-18-benzyl-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methylpropyl] (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate
• SMILES (Canonical): CC1C(C(=O)OC(C(=O)N(C(=C)C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)OC)C)C(C(C)C)OC(=O)C(C(C(C)C)O)NC(=O)C)C)C)C)C)CC2=CC=CC=C2)NC(=O)C
• SMILES (Isomeric): C[C@@H]1[C@@H](C(=O)O[C@@H](C(=O)N(C(=C)C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)[C@@H](C)OC)C)[C@@H](C(C)C)OC(=O)[C@H]([C@H](C(C)C)O)NC(=O)C)C)C)C)C)CC2=CC=CC=C2)NC(=O)C
• InChI: InChI=1S/C46H69N7O15/c1-22(2)37(56)34(49-30(11)55)45(63)68-38(23(3)4)35-43(61)53(14)36(28(9)65-15)46(64)66-27(8)33(48-29(10)54)44(62)67-32(21-31-19-17-16-18-20-31)42(60)52(13)25(6)39(57)47-24(5)41(59)51(12)26(7)40(58)50-35/h16-20,22-24,26-28,32-38,56H,6,21H2,1-5,7-15H3,(H,47,57)(H,48,54)(H,49,55)(H,50,58)/t24-,26-,27+,28+,32+,33-,34-,35-,36-,37-,38+/m0/s1
• InChI Key: QVYLWCAYZGFGNF-KCEFZURISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₉N₇O₁₅
• Molecular Weight: 960.10 g/mol
• Exact Mass: 959.48516452 g/mol
• Topological Polar Surface Area (TPSA): 286.00 Ų
• XlogP: 2.10

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4295740	P29992	Guanine nucleotide-binding protein subunit alpha-11	150 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.81%	85.14%
CHEMBL2581	P07339	Cathepsin D	99.77%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.07%	96.09%
CHEMBL3837	P07711	Cathepsin L	97.02%	96.61%
CHEMBL4072	P07858	Cathepsin B	96.09%	93.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.15%	91.11%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	92.96%	89.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.09%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.68%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.27%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.00%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.97%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.87%	97.14%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.62%	97.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.53%	94.45%
CHEMBL5028	O14672	ADAM10	84.47%	97.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.23%	89.50%
CHEMBL3401	O75469	Pregnane X receptor	82.87%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.46%	86.33%
CHEMBL1949	P62937	Cyclophilin A	81.96%	98.57%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	81.65%	97.64%
CHEMBL3891	P07384	Calpain 1	80.25%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162971773
• LOTUS: LTS0080164
• wikiData: Q105229004