cyclomontanin D

Details

• Internal ID: 8bd8843d-188d-4af1-8f56-b98d4617db16
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[(3S,9S,15S,18S,21S,24S)-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-15-yl]acetamide
• SMILES (Canonical): CC1C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)CC4=CC=C(C=C4)O)CC(C)C)CC(=O)N
• SMILES (Isomeric): C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC4=CC=C(C=C4)O)CC(C)C)CC(=O)N
• InChI: InChI=1S/C34H48N8O9/c1-18(2)14-23-33(50)42-13-5-7-26(42)32(49)39-22(15-20-8-10-21(43)11-9-20)30(47)37-19(3)29(46)40-24(16-27(35)44)34(51)41-12-4-6-25(41)31(48)36-17-28(45)38-23/h8-11,18-19,22-26,43H,4-7,12-17H2,1-3H3,(H2,35,44)(H,36,48)(H,37,47)(H,38,45)(H,39,49)(H,40,46)/t19-,22-,23-,24-,25-,26-/m0/s1
• InChI Key: SRGSUICLJQYQAF-KTHKBMNISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₈N₈O₉
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.35442514 g/mol
• Topological Polar Surface Area (TPSA): 249.00 Ų
• XlogP: -0.50

Synonyms

• CHEBI:65708
• cyclo(L-alanyl-L-asparaginyl-L-prolylglycyl-L-leucyl-L-prolyl-L-tyrosyl)
• CHEMBL500480
• Q27134192

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	99.69%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.98%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.05%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.69%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.16%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.49%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.88%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.19%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	93.73%	83.82%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.99%	93.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.93%	82.38%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	91.90%	90.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.75%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.59%	90.71%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	89.91%	96.69%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.65%	83.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL3524	P56524	Histone deacetylase 4	88.38%	92.97%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.91%	97.64%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	87.77%	99.09%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	87.36%	94.36%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.98%	94.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.72%	95.00%
CHEMBL1902	P62942	FK506-binding protein 1A	85.59%	97.05%
CHEMBL4208	P20618	Proteasome component C5	84.47%	90.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.82%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.49%	85.00%
CHEMBL4616	Q92847	Ghrelin receptor	81.98%	92.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.36%	95.89%
CHEMBL1921	P47901	Vasopressin V1b receptor	80.96%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.35%	86.33%

Plants that contains it

• Annona montana

Cross-Links

• PubChem: 25018460
• LOTUS: LTS0264441
• wikiData: Q27134192