Berninamycin D

Details

• Internal ID: 04c1e31a-cb7f-4355-a1fb-5343f84af2bd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (14S,17Z,27S)-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
• SMILES (Canonical): CC=C1C2=NC(=C(O2)C)C(=O)NC(=C)C(=O)NC(C(=O)NC(=C)C3=NC(=C(O3)C)C(=O)NC(=C)C(=O)NC(=C)C4=NC(=CO4)C5=C(C=CC(=N5)C(=O)N)C6=NC(=CS6)C(=O)NC(C(=O)N1)C(C)O)C(C)(C)O
• SMILES (Isomeric): C/C=C\1/C2=NC(=C(O2)C)C(=O)NC(=C)C(=O)N[C@H](C(=O)NC(=C)C3=NC(=C(O3)C)C(=O)NC(=C)C(=O)NC(=C)C4=NC(=CO4)C5=C(C=CC(=N5)C(=O)N)C6=NC(=CS6)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)C(C)(C)O
• InChI: InChI=1S/C45H45N13O13S/c1-11-24-43-57-30(22(8)71-43)39(66)48-17(3)35(62)58-32(45(9,10)68)40(67)50-19(5)42-56-29(21(7)70-42)38(65)47-16(2)34(61)49-18(4)41-53-26(14-69-41)31-23(12-13-25(51-31)33(46)60)44-54-27(15-72-44)36(63)55-28(20(6)59)37(64)52-24/h11-15,20,28,32,59,68H,2-5H2,1,6-10H3,(H2,46,60)(H,47,65)(H,48,66)(H,49,61)(H,50,67)(H,52,64)(H,55,63)(H,58,62)/b24-11-/t20-,28+,32-/m1/s1
• InChI Key: ACYFBJUVNSGWDG-QGQKNWORSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₄₅N₁₃O₁₃S
• Molecular Weight: 1008.00 g/mol
• Exact Mass: 1007.29804971 g/mol
• Topological Polar Surface Area (TPSA): 419.00 Ų
• XlogP: 1.60

Synonyms

• 161263-50-9

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.45%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	96.37%	93.03%
CHEMBL2243	O00519	Anandamide amidohydrolase	96.33%	97.53%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.27%	99.23%
CHEMBL213	P08588	Beta-1 adrenergic receptor	94.32%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.08%	89.34%
CHEMBL2581	P07339	Cathepsin D	92.60%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	91.88%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.63%	95.56%
CHEMBL3384	Q16512	Protein kinase N1	91.34%	80.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	91.27%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.32%	90.71%
CHEMBL2996	Q05655	Protein kinase C delta	89.50%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.14%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.01%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.91%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.97%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.69%	97.09%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.28%	83.10%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.14%	83.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.82%	90.93%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.77%	95.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.67%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.38%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.09%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	82.47%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.82%	93.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.70%	96.67%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.84%	98.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.52%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.37%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10418522
• LOTUS: LTS0214663
• wikiData: Q104909390