Mortiamide B

Details

• Internal ID: 4d496e04-6068-4577-bd99-862d9d03ccde
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (3S,6R,9R,12S,15R,18R,21R)-3,6,12-tribenzyl-9,15,18,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
• SMILES (Canonical): CC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)C(C)C)C(C)C)C(C)C)CC3=CC=CC=C3)CC4=CC=CC=C4
• SMILES (Isomeric): CC(C)[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)C(C)C)C(C)C)C(C)C)CC3=CC=CC=C3)CC4=CC=CC=C4
• InChI: InChI=1S/C47H63N7O7/c1-27(2)37-44(58)49-34(24-31-18-12-9-13-19-31)41(55)48-35(25-32-20-14-10-15-21-32)42(56)52-39(29(5)6)46(60)54-40(30(7)8)47(61)53-38(28(3)4)45(59)50-36(43(57)51-37)26-33-22-16-11-17-23-33/h9-23,27-30,34-40H,24-26H2,1-8H3,(H,48,55)(H,49,58)(H,50,59)(H,51,57)(H,52,56)(H,53,61)(H,54,60)/t34-,35+,36+,37-,38-,39-,40-/m1/s1
• InChI Key: NNDZTIMIAKSAPQ-SJOIRAKZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₃N₇O₇
• Molecular Weight: 838.00 g/mol
• Exact Mass: 837.47889737 g/mol
• Topological Polar Surface Area (TPSA): 204.00 Ų
• XlogP: 6.90

Synonyms

• CHEMBL4159903

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	98.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.31%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.65%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.86%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.57%	97.64%
CHEMBL4040	P28482	MAP kinase ERK2	85.91%	83.82%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.41%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.72%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.42%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.28%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.68%	91.11%
CHEMBL1949	P62937	Cyclophilin A	80.61%	98.57%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.40%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	80.24%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589811
• LOTUS: LTS0132598
• wikiData: Q105182092