Balgacyclamide A

Details

• Internal ID: 8b63fe5f-9869-4668-ae0a-3d6a4e6a0419
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (4R,7R,8S,11S,14R,15S,18R)-18-[(2S)-butan-2-yl]-4,7,14-trimethyl-11-propan-2-yl-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),19(22)-tetraene-2,9,16-trione
• SMILES (Canonical): CCC(C)C1C2=NC(=CS2)C(=O)NC(C3=NC(C(O3)C)C(=O)NC(C4=NC(C(O4)C)C(=O)N1)C(C)C)C
• SMILES (Isomeric): CC[C@H](C)[C@@H]1C2=NC(=CS2)C(=O)N[C@@H](C3=N[C@@H]([C@H](O3)C)C(=O)N[C@H](C4=N[C@@H]([C@H](O4)C)C(=O)N1)C(C)C)C
• InChI: InChI=1S/C25H36N6O5S/c1-8-11(4)17-25-27-15(9-37-25)20(32)26-12(5)23-30-18(13(6)35-23)21(33)28-16(10(2)3)24-31-19(14(7)36-24)22(34)29-17/h9-14,16-19H,8H2,1-7H3,(H,26,32)(H,28,33)(H,29,34)/t11-,12+,13+,14+,16-,17+,18-,19-/m0/s1
• InChI Key: HEBALIVNNXPKNZ-VODSQIEYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆N₆O₅S
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.24678944 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 2.80

Synonyms

• CHEMBL3120623
• DTXSID001335145

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	94.58%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.95%	89.34%
CHEMBL1937	Q92769	Histone deacetylase 2	92.99%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.87%	96.09%
CHEMBL1949	P62937	Cyclophilin A	91.07%	98.57%
CHEMBL3401	O75469	Pregnane X receptor	90.68%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.49%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.50%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.21%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	86.99%	97.79%
CHEMBL4072	P07858	Cathepsin B	86.95%	93.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.62%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.45%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.59%	93.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.78%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.59%	90.71%
CHEMBL255	P29275	Adenosine A2b receptor	82.15%	98.59%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.71%	98.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.92%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76317957
• LOTUS: LTS0134533
• wikiData: Q77424597