Cyclosquamosin F

Details

• Internal ID: e824270a-f12b-48a3-808c-b93540fa628b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 12,15-bis(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
• SMILES (Canonical): CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N1)C)CC3=CC=C(C=C3)O)C(C)O)C(C)O)CC(C)C
• SMILES (Isomeric): CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N1)C)CC3=CC=C(C=C3)O)C(C)O)C(C)O)CC(C)C
• InChI: InChI=1S/C36H54N8O11/c1-17(2)14-24-32(51)42-29(21(6)46)35(54)43-28(20(5)45)34(53)41-25(15-22-9-11-23(47)12-10-22)31(50)37-16-27(48)38-19(4)36(55)44-13-7-8-26(44)33(52)39-18(3)30(49)40-24/h9-12,17-21,24-26,28-29,45-47H,7-8,13-16H2,1-6H3,(H,37,50)(H,38,48)(H,39,52)(H,40,49)(H,41,53)(H,42,51)(H,43,54)
• InChI Key: XLTMDOFLUKZVOQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₄N₈O₁₁
• Molecular Weight: 774.90 g/mol
• Exact Mass: 774.39120457 g/mol
• Topological Polar Surface Area (TPSA): 285.00 Ų
• XlogP: 0.30

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	99.85%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.16%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	98.32%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.86%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	97.81%	90.93%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.24%	90.08%
CHEMBL3524	P56524	Histone deacetylase 4	95.84%	92.97%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.36%	94.45%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	95.29%	96.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.63%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.75%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.64%	82.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.61%	97.25%
CHEMBL1902	P62942	FK506-binding protein 1A	91.94%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.52%	97.09%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	91.38%	99.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.86%	90.71%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.44%	99.18%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.86%	97.64%
CHEMBL226	P30542	Adenosine A1 receptor	88.74%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.78%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.19%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.17%	97.14%
CHEMBL4616	Q92847	Ghrelin receptor	85.28%	92.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.19%	85.00%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	85.02%	94.36%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.73%	93.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.16%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.17%	97.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.90%	89.67%
CHEMBL206	P03372	Estrogen receptor alpha	82.89%	97.64%
CHEMBL1937	Q92769	Histone deacetylase 2	82.82%	94.75%
CHEMBL4208	P20618	Proteasome component C5	82.35%	90.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.12%	88.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.62%	93.40%
CHEMBL228	P31645	Serotonin transporter	81.57%	95.51%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.24%	93.10%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.85%	92.88%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.70%	91.03%

Plants that contains it

• Annona squamosa

Cross-Links

• PubChem: 157010061
• LOTUS: LTS0190566
• wikiData: Q105330381