Cyclosquamosin D

Details

• Internal ID: c272becc-82ba-4b40-a909-1c6b8051a104
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 9-(hydroxymethyl)-3,6-bis[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
• SMILES (Canonical): CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NCC(=O)NC(C(=O)N1)C(C)C)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CO
• SMILES (Isomeric): CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NCC(=O)NC(C(=O)N1)C(C)C)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CO
• InChI: InChI=1S/C41H56N8O11/c1-22(2)16-28-36(55)47-31(21-50)38(57)44-29(17-24-7-11-26(51)12-8-24)37(56)46-30(18-25-9-13-27(52)14-10-25)41(60)49-15-5-6-32(49)39(58)43-19-33(53)42-20-34(54)48-35(23(3)4)40(59)45-28/h7-14,22-23,28-32,35,50-52H,5-6,15-21H2,1-4H3,(H,42,53)(H,43,58)(H,44,57)(H,45,59)(H,46,56)(H,47,55)(H,48,54)
• InChI Key: ZHNAXZUOHRJIJT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₆N₈O₁₁
• Molecular Weight: 836.90 g/mol
• Exact Mass: 836.40685463 g/mol
• Topological Polar Surface Area (TPSA): 285.00 Ų
• XlogP: 1.70

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	99.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	98.00%	90.08%
CHEMBL3524	P56524	Histone deacetylase 4	97.27%	92.97%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.19%	94.45%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	96.61%	96.69%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	95.86%	90.93%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	94.90%	99.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.88%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.73%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.67%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.11%	97.25%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.77%	82.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.05%	97.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.86%	88.56%
CHEMBL226	P30542	Adenosine A1 receptor	89.55%	95.93%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.13%	91.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.11%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	88.10%	94.75%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	87.99%	94.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.89%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.80%	97.64%
CHEMBL1902	P62942	FK506-binding protein 1A	87.47%	97.05%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.53%	89.67%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.10%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.97%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.96%	97.14%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.37%	85.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.07%	93.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.02%	99.18%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.87%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.30%	89.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.51%	91.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.48%	96.90%

Plants that contains it

• Annona squamosa

Cross-Links

• PubChem: 73194487
• LOTUS: LTS0088667
• wikiData: Q105375864