Berninamycin C

Details

• Internal ID: 5051215c-02e9-42a7-beb3-425d160244fb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (14S,17Z,27S)-N-(3-amino-3-oxoprop-1-en-2-yl)-17-ethylidene-14-[(1R)-1-hydroxyethyl]-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecazahexacyclo[39.2.1.18,11.118,21.131,34.02,7]heptatetraconta-1(43),2(7),3,5,8(47),10,18(46),20,31(45),33,41(44)-undecaene-4-carboxamide
• InChI: InChI=1S/C48H48N14O14S/c1-12-26-46-61-32(24(9)76-46)42(71)52-19(4)37(66)62-34(48(10,11)73)43(72)54-21(6)45-60-31(23(8)75-45)41(70)51-18(3)36(65)53-20(5)44-57-28(15-74-44)33-25(13-14-27(55-33)38(67)50-17(2)35(49)64)47-58-29(16-77-47)39(68)59-30(22(7)63)40(69)56-26/h12-16,22,30,34,63,73H,2-6H2,1,7-11H3,(H2,49,64)(H,50,67)(H,51,70)(H,52,71)(H,53,65)(H,54,72)(H,56,69)(H,59,68)(H,62,66)/b26-12-/t22-,30+,34-/m1/s1
• InChI Key: OCCSIEQRVFOZHA-CBNFOARRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₄₈N₁₄O₁₄S
• Molecular Weight: 1077.00 g/mol
• Exact Mass: 1076.31951343 g/mol
• Topological Polar Surface Area (TPSA): 448.00 Ų
• XlogP: 1.60

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
CHEMBL4040	P28482	MAP kinase ERK2	99.21%	83.82%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	97.62%	93.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.13%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.83%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.04%	99.23%
CHEMBL2243	O00519	Anandamide amidohydrolase	92.65%	97.53%
CHEMBL3384	Q16512	Protein kinase N1	91.93%	80.71%
CHEMBL3401	O75469	Pregnane X receptor	91.70%	94.73%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.44%	95.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.29%	90.71%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	91.04%	88.42%
CHEMBL213	P08588	Beta-1 adrenergic receptor	90.61%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.51%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.49%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.96%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.77%	100.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	87.27%	83.10%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.74%	87.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.58%	94.45%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.36%	91.38%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.77%	91.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.55%	96.90%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.41%	93.65%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.05%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.84%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.78%	96.47%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.27%	96.21%
CHEMBL2996	Q05655	Protein kinase C delta	84.01%	97.79%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.55%	83.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.35%	93.56%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.21%	92.95%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.66%	96.67%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	82.16%	85.40%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.93%	92.88%
CHEMBL4530	P00488	Coagulation factor XIII	80.03%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16143097
• LOTUS: LTS0123330
• wikiData: Q105189307