Lajollamycin D

Details

• Internal ID: c5be0ecb-f38f-4ec5-9bb3-07dd1c9406df
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3R,4Z,6E,8E,10E)-3-hydroxy-N-[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(1R,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dienyl]-2,2,4,10-tetramethyl-11-nitrododeca-4,6,8,10-tetraenamide
• SMILES (Canonical): CC1C(=O)N(C2(C1(C(CC(C)C(C=CC=CCNC(=O)C(C)(C)C(C(=CC=CC=CC(=C(C)[N+](=O)[O-])C)C)O)O)OC)O)C(OC2=O)C)C
• SMILES (Isomeric): C[C@H]1C(=O)N([C@]2([C@@]1([C@H](C[C@@H](C)[C@H](/C=C/C=C/CNC(=O)C(C)(C)[C@@H](/C(=C\C=C\C=C\C(=C(/C)\[N+](=O)[O-])\C)/C)O)O)OC)O)[C@H](OC2=O)C)C
• InChI: InChI=1S/C36H53N3O10/c1-22(26(5)39(46)47)17-13-11-14-18-23(2)30(41)34(7,8)32(43)37-20-16-12-15-19-28(40)24(3)21-29(48-10)36(45)25(4)31(42)38(9)35(36)27(6)49-33(35)44/h11-19,24-25,27-30,40-41,45H,20-21H2,1-10H3,(H,37,43)/b14-11+,16-12+,17-13+,19-15+,23-18-,26-22+/t24-,25+,27-,28+,29+,30-,35-,36-/m1/s1
• InChI Key: NSTDWVVCICGULY-ZALZRNDGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₃N₃O₁₀
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.37309490 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: 3.80

Synonyms

• (3R,4Z,6E,8E,10E)-3-hydroxy-N-[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(1R,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dienyl]-2,2,4,10-tetramethyl-11-nitrododeca-4,6,8,10-tetraenamide
• (3R,4Z,6E,8E,10E)-3-Hydroxy-N-((2E,4E,6R,7R,9S)-6-hydroxy-9-((1R,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro(3.4)octan-8-yl)-9-methoxy-7-methylnona-2,4-dien-1-yl)-2,2,4,10-tetramethyl-11-nitrododeca-4,6,8,10-tetraenimidate
• (3R,4Z,6E,8E,10E)-3-hydroxy-N-((2E,4E,6R,7R,9S)-6-hydroxy-9-((1R,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro(3.4)octan-8-yl)-9-methoxy-7-methylnona-2,4-dienyl)-2,2,4,10-tetramethyl-11-nitrododeca-4,6,8,10-tetraenamide
• (3R,4Z,6E,8E,10E)-3-Hydroxy-N-[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(1R,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4,10-tetramethyl-11-nitrododeca-4,6,8,10-tetraenimidate
• RefChem:152148
• CHEMBL3338259
• CHEBI:199912

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	98.79%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.45%	97.25%
CHEMBL332	P03956	Matrix metalloproteinase-1	94.97%	94.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.23%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.11%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.71%	89.00%
CHEMBL255	P29275	Adenosine A2b receptor	88.98%	98.59%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.47%	97.14%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	88.14%	80.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.77%	96.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.60%	95.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.41%	96.90%
CHEMBL321	P14780	Matrix metalloproteinase 9	87.12%	92.12%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.61%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.54%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.53%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.21%	89.34%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.57%	89.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.16%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.73%	90.08%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.42%	97.47%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.24%	92.88%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.59%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.38%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.46%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.36%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.21%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.61%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 118715172
• LOTUS: LTS0123521
• wikiData: Q75068377