(3S,6R,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-enyl-6,9,19-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

Details

• Internal ID: 53b36c2d-d86c-4f1f-b2e4-a7a6cc141b52
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6R,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-enyl-6,9,19-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
• SMILES (Canonical): CC1C(=O)OC(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)C)CC3=CC=CC=C3)C(C)C)C)C(C)C)(C)C)CCCC=C
• SMILES (Isomeric): C[C@H]1C(=O)O[C@H](C(C(=O)N[C@H](C(=O)N([C@@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)C(C)C)CC3=CC=CC=C3)C(C)C)C)C(C)C)(C)C)CCCC=C
• InChI: InChI=1S/C43H65N5O9/c1-12-13-15-22-32-43(9,10)42(55)46-34(26(4)5)39(52)47(11)35(27(6)7)41(54)56-31(24-29-19-16-14-17-20-29)38(51)48-23-18-21-30(48)36(49)45-33(25(2)3)37(50)44-28(8)40(53)57-32/h12,14,16-17,19-20,25-28,30-35H,1,13,15,18,21-24H2,2-11H3,(H,44,50)(H,45,49)(H,46,55)/t28-,30-,31-,32-,33-,34-,35+/m0/s1
• InChI Key: PQACFNURDAXKOI-GEWPGQKGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₅N₅O₉
• Molecular Weight: 796.00 g/mol
• Exact Mass: 795.47822867 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 6.70

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	99.71%	98.95%
CHEMBL3524	P56524	Histone deacetylase 4	97.55%	92.97%
CHEMBL1902	P62942	FK506-binding protein 1A	97.31%	97.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.16%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.93%	90.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.41%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	94.66%	94.75%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.12%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.98%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.62%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.48%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.40%	93.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.36%	96.31%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.24%	82.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.09%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.31%	88.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.22%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.72%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.90%	91.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.94%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.85%	96.47%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.21%	94.66%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.78%	99.18%
CHEMBL321	P14780	Matrix metalloproteinase 9	82.61%	92.12%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.36%	96.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.80%	85.14%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	80.96%	91.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.91%	97.14%
CHEMBL1949	P62937	Cyclophilin A	80.36%	98.57%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10557282
• LOTUS: LTS0074183
• wikiData: Q105213125