(2E,4E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohex-1-en-1-yl]-4,6-dimethyldeca-2,4-dienamide

Details

• Internal ID: ac1e4951-4db6-4fb3-8a03-c0b571ad4154
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (2E,4E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-4,6-dimethyldeca-2,4-dienamide
• SMILES (Canonical): CCCCC(C)C=C(C)C=CC(=O)NC1=CC(C(CC1=O)O)(C=CC=CC=CC(=O)NC2=C(CCC2=O)O)O
• SMILES (Isomeric): CCCCC(C)/C=C(\C)/C=C/C(=O)NC1=C[C@]([C@@H](CC1=O)O)(/C=C/C=C/C=C/C(=O)NC2=C(CCC2=O)O)O
• InChI: InChI=1S/C30H38N2O7/c1-4-5-10-20(2)17-21(3)12-15-28(38)31-22-19-30(39,26(36)18-25(22)35)16-9-7-6-8-11-27(37)32-29-23(33)13-14-24(29)34/h6-9,11-12,15-17,19-20,26,33,36,39H,4-5,10,13-14,18H2,1-3H3,(H,31,38)(H,32,37)/b7-6+,11-8+,15-12+,16-9+,21-17+/t20?,26-,30+/m1/s1
• InChI Key: WDPVYGCEBGDANZ-CXLBDHTJSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈N₂O₇
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.26790156 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: 3.30

Synonyms

• (2E,4E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohex-1-en-1-yl]-4,6-dimethyldeca-2,4-dienamide
• TMC-1 C
• CHEBI:66236
• LMFA08020205
• Q27134778
• (2E,4E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-4,6-dimethyldeca-2,4-dienamide

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.51%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.85%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.63%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.51%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	93.50%	98.03%
CHEMBL221	P23219	Cyclooxygenase-1	92.71%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	92.02%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.35%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.71%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.35%	89.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.61%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.67%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.21%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.12%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.46%	96.90%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.43%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.82%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.46%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.17%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.12%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10030158
• LOTUS: LTS0130643
• wikiData: Q27134778