Exumolide B

Details

• Internal ID: 7fc596aa-5aaa-4060-8b68-f2b49f37dfa4
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone
• SMILES (Canonical): CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)OC(C(=O)N3CCCC3C(=O)N1)CC(C)C)CC4=CC=CC=C4)CC5=CC=CC=C5
• SMILES (Isomeric): CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O[C@H](C(=O)N3CCC[C@H]3C(=O)N1)CC(C)C)CC4=CC=CC=C4)CC5=CC=CC=C5
• InChI: InChI=1S/C40H53N5O7/c1-25(2)21-29-35(46)41-30(23-27-13-7-5-8-14-27)36(47)43-31(24-28-15-9-6-10-16-28)38(49)45-20-12-18-33(45)40(51)52-34(22-26(3)4)39(50)44-19-11-17-32(44)37(48)42-29/h5-10,13-16,25-26,29-34H,11-12,17-24H2,1-4H3,(H,41,46)(H,42,48)(H,43,47)/t29-,30-,31-,32-,33-,34-/m0/s1
• InChI Key: UKNLOTSPGMNMKR-CVUOCSEZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₃N₅O₇
• Molecular Weight: 715.90 g/mol
• Exact Mass: 715.39449905 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 5.50

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	99.67%	98.95%
CHEMBL3524	P56524	Histone deacetylase 4	96.39%	92.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.29%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.88%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.24%	85.14%
CHEMBL1902	P62942	FK506-binding protein 1A	91.83%	97.05%
CHEMBL333	P08253	Matrix metalloproteinase-2	91.74%	96.31%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.40%	82.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.11%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.10%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.80%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.34%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.10%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.68%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.28%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.53%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.25%	90.93%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.82%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.82%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10628615
• LOTUS: LTS0136602
• wikiData: Q77383411