Pedein B

Details

• Internal ID: b378586d-49d8-40b7-aeb2-86eef004d161
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (1S,4S,5R,9S,16R,23S,26R)-5-[(1S,2S,4E,6E)-1,2-dihydroxy-7-phenylhepta-4,6-dienyl]-4,9,23-trihydroxy-16-(1H-indol-3-ylmethyl)-26-methoxy-20-methyl-2,6,11,14,17,20,24-heptazabicyclo[21.3.0]hexacosane-3,7,12,15,18,21,25-heptone
• InChI: InChI=1S/C43H54N8O13/c1-51-23-33(56)47-29(17-25-20-44-28-15-10-9-14-27(25)28)40(60)46-22-32(55)45-21-26(52)18-31(54)48-35(36(58)30(53)16-8-4-7-13-24-11-5-3-6-12-24)37(59)41(61)49-39-38(64-2)42(62)50-43(39,63)19-34(51)57/h3-15,20,26,29-30,35-39,44,52-53,58-59,63H,16-19,21-23H2,1-2H3,(H,45,55)(H,46,60)(H,47,56)(H,48,54)(H,49,61)(H,50,62)/b8-4+,13-7+/t26-,29+,30-,35+,36+,37-,38+,39-,43-/m0/s1
• InChI Key: NPRMKCREBUKCFL-HSAUEMKYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₄N₈O₁₃
• Molecular Weight: 890.90 g/mol
• Exact Mass: 890.38103381 g/mol
• Topological Polar Surface Area (TPSA): 321.00 Ų
• XlogP: -2.10

Synonyms

• (1S,4S,5R,9S,16R,23S,26R)-5-((1S,2S,4E,6E)-1,2-dihydroxy-7-phenylhepta-4,6-dienyl)-4,9,23-trihydroxy-16-(1H-indol-3-ylmethyl)-26-methoxy-20-methyl-2,6,11,14,17,20,24-heptazabicyclo(21.3.0)hexacosane-3,7,12,15,18,21,25-heptone
• (1S,4S,5R,9S,16R,23S,26R)-5-[(1S,2S,4E,6E)-1,2-dihydroxy-7-phenylhepta-4,6-dienyl]-4,9,23-trihydroxy-16-(1H-indol-3-ylmethyl)-26-methoxy-20-methyl-2,6,11,14,17,20,24-heptazabicyclo[21.3.0]hexacosane-3,7,12,15,18,21,25-heptone
• RefChem:170655
• CHEBI:225862

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	99.86%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.38%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.73%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.92%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.67%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	95.95%	91.49%
CHEMBL1902	P62942	FK506-binding protein 1A	95.62%	97.05%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.20%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.62%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.25%	89.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.91%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.61%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.18%	94.62%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	90.81%	96.39%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.26%	88.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.35%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.94%	97.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.86%	97.64%
CHEMBL217	P14416	Dopamine D2 receptor	88.54%	95.62%
CHEMBL321	P14780	Matrix metalloproteinase 9	88.15%	92.12%
CHEMBL1937	Q92769	Histone deacetylase 2	88.14%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.11%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.78%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.90%	95.83%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	85.50%	95.00%
CHEMBL2535	P11166	Glucose transporter	85.42%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.29%	89.62%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.26%	90.08%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.93%	91.71%
CHEMBL228	P31645	Serotonin transporter	84.58%	95.51%
CHEMBL255	P29275	Adenosine A2b receptor	82.26%	98.59%
CHEMBL4302	P08183	P-glycoprotein 1	82.10%	92.98%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.79%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24778284
• LOTUS: LTS0202072
• wikiData: Q77511068