Unnarmicin A

Details

• Internal ID: 7e523826-933c-4479-b5f5-060281c747e9
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
• SMILES (Canonical): CCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC2=CC=CC=C2)CC(C)C)CC3=CC=CC=C3)CC(C)C
• SMILES (Isomeric): CCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC2=CC=CC=C2)CC(C)C)CC3=CC=CC=C3)CC(C)C
• InChI: InChI=1S/C36H50N4O6/c1-6-13-27-22-32(41)37-28(18-23(2)3)33(42)39-30(20-25-14-9-7-10-15-25)35(44)38-29(19-24(4)5)34(43)40-31(36(45)46-27)21-26-16-11-8-12-17-26/h7-12,14-17,23-24,27-31H,6,13,18-22H2,1-5H3,(H,37,41)(H,38,44)(H,39,42)(H,40,43)/t27-,28+,29+,30-,31+/m1/s1
• InChI Key: NATXEXVBDCHDQS-NBCLCUQJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₀N₄O₆
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.37303533 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 5.90

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	99.62%	98.95%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.22%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.75%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.66%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.51%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	89.75%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.50%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.40%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.37%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.74%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.57%	97.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.88%	90.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.83%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.31%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.40%	86.33%
CHEMBL2327	P21452	Neurokinin 2 receptor	82.01%	98.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24778016
• LOTUS: LTS0136192
• wikiData: Q77369110