Zwittermicin A

Details

• Internal ID: a46d6c1b-11f1-44b1-8741-f5841a1ae44e
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S,3R,4R,5R,7R,8S)-4,8-diamino-N-[(2S)-1-amino-3-(carbamoylamino)-1-oxopropan-2-yl]-2,3,5,7,9-pentahydroxynonanamide
• SMILES (Canonical): C(C(C(CO)N)O)C(C(C(C(C(=O)NC(CNC(=O)N)C(=O)N)O)O)N)O
• SMILES (Isomeric): C([C@H]([C@H](CO)N)O)[C@H]([C@H]([C@H]([C@@H](C(=O)N[C@@H](CNC(=O)N)C(=O)N)O)O)N)O
• InChI: InChI=1S/C13H28N6O8/c14-4(3-20)6(21)1-7(22)8(15)9(23)10(24)12(26)19-5(11(16)25)2-18-13(17)27/h4-10,20-24H,1-3,14-15H2,(H2,16,25)(H,19,26)(H3,17,18,27)/t4-,5-,6+,7+,8+,9+,10-/m0/s1
• InChI Key: FYIPKJHNWFVEIR-VTAUKWRXSA-N
• Popularity: 33 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₈N₆O₈
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.19686187 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: -7.30

Synonyms

• CHEMBL1093372
• Q15427977

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
CHEMBL4040	P28482	MAP kinase ERK2	99.44%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.96%	98.95%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.69%	98.05%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.67%	92.29%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.19%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.46%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	88.02%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.26%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.02%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.94%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.99%	99.17%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.56%	83.10%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	83.83%	96.28%
CHEMBL340	P08684	Cytochrome P450 3A4	82.97%	91.19%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.20%	89.33%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.18%	96.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.53%	94.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	81.25%	96.67%
CHEMBL2885	P07451	Carbonic anhydrase III	81.12%	87.45%
CHEMBL221	P23219	Cyclooxygenase-1	80.20%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46884249
• LOTUS: LTS0102363
• wikiData: Q15427977