[(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,3R)-3-hydroxy-4-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoate

Details

• Internal ID: 552d693c-97a9-46d4-b571-91464f693fd0
• 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,3R)-3-hydroxy-4-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoate
• 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)CSC)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)CSC)C)C)C)C)CC2=CC=CC=C2)NC(=O)C
• InChI: InChI=1S/C47H71N7O15S/c1-23(2)38(57)35(50-33(56)22-70-15)46(64)69-39(24(3)4)36-44(62)54(13)37(29(9)66-14)47(65)67-28(8)34(49-30(10)55)45(63)68-32(21-31-19-17-16-18-20-31)43(61)53(12)26(6)40(58)48-25(5)42(60)52(11)27(7)41(59)51-36/h16-20,23-25,27-29,32,34-39,57H,6,21-22H2,1-5,7-15H3,(H,48,58)(H,49,55)(H,50,56)(H,51,59)/t25-,27-,28+,29+,32+,34-,35-,36-,37-,38+,39+/m0/s1
• InChI Key: ORHDNZASJAMTPD-JXBUMTBVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₁N₇O₁₅S
• Molecular Weight: 1006.20 g/mol
• Exact Mass: 1005.47288576 g/mol
• Topological Polar Surface Area (TPSA): 311.00 Ų
• XlogP: 2.70

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
CHEMBL2581	P07339	Cathepsin D	99.80%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.59%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.94%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.15%	95.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	91.56%	89.67%
CHEMBL3837	P07711	Cathepsin L	91.55%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.83%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.68%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.41%	97.14%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	87.25%	97.31%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.68%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.31%	90.08%
CHEMBL4072	P07858	Cathepsin B	85.99%	93.67%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.08%	89.50%
CHEMBL3891	P07384	Calpain 1	83.06%	93.04%
CHEMBL5028	O14672	ADAM10	82.85%	97.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	82.66%	97.64%
CHEMBL3401	O75469	Pregnane X receptor	82.24%	94.73%
CHEMBL1949	P62937	Cyclophilin A	81.86%	98.57%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.70%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.66%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10328644
• LOTUS: LTS0223078
• wikiData: Q77421300