Albucyclone C

Details

• Internal ID: 8105cacc-6742-4c9f-8ba9-8261bf8ded11
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: N-[4-[(2S,5S,8R,11R,14S,17R,20S,23R)-8-benzyl-5,20-bis[(2S)-butan-2-yl]-23-[(2R)-butan-2-yl]-17-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butyl]-7-(methylamino)-5,8-dioxoisoquinoline-4-carboxamide
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)C(C)C)CC(C)C)CC2=CC=CC=C2)C(C)CC)CCCCNC(=O)C3=C4C(=O)C=C(C(=O)C4=CN=C3)NC)C(C)CC
• SMILES (Isomeric): CC[C@H](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)N[C@@H](C(=O)N1)C)C(C)C)CC(C)C)CC2=CC=CC=C2)[C@@H](C)CC)CCCCNC(=O)C3=C4C(=O)C=C(C(=O)C4=CN=C3)NC)[C@H](C)CC
• InChI: InChI=1S/C58H85N11O11/c1-13-32(8)46-57(79)65-42(26-36-21-17-16-18-22-36)53(75)64-41(25-30(4)5)54(76)66-45(31(6)7)55(77)62-35(11)50(72)67-48(34(10)15-3)58(80)69-47(33(9)14-2)56(78)63-39(52(74)68-46)23-19-20-24-61-51(73)38-29-60-28-37-44(38)43(70)27-40(59-12)49(37)71/h16-18,21-22,27-35,39,41-42,45-48,59H,13-15,19-20,23-26H2,1-12H3,(H,61,73)(H,62,77)(H,63,78)(H,64,75)(H,65,79)(H,66,76)(H,67,72)(H,68,74)(H,69,80)/t32-,33+,34-,35+,39-,41+,42+,45-,46-,47+,48-/m0/s1
• InChI Key: MZXLCSYPHNYTBV-LPVKFXBTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₈₅N₁₁O₁₁
• Molecular Weight: 1112.40 g/mol
• Exact Mass: 1111.64300257 g/mol
• Topological Polar Surface Area (TPSA): 321.00 Ų
• XlogP: 6.10

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
CHEMBL2581	P07339	Cathepsin D	99.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL202	P00374	Dihydrofolate reductase	96.13%	89.92%
CHEMBL221	P23219	Cyclooxygenase-1	94.13%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.65%	95.56%
CHEMBL3202	P48147	Prolyl endopeptidase	92.62%	90.65%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	92.16%	90.24%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.21%	97.64%
CHEMBL2535	P11166	Glucose transporter	88.66%	98.75%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.30%	85.31%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.13%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.36%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.34%	90.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.34%	95.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.94%	96.47%
CHEMBL1949	P62937	Cyclophilin A	85.44%	98.57%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.38%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.33%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.65%	91.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.13%	92.88%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.97%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.96%	90.24%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.34%	93.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.24%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.85%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	81.08%	94.73%
CHEMBL220	P22303	Acetylcholinesterase	80.57%	94.45%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.37%	95.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590163
• LOTUS: LTS0219240
• wikiData: Q105176099