Antimycin A6a

Details

• Internal ID: 025b77c7-15f8-4afd-a1f6-362c6e897875
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives
• IUPAC Name: [(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• SMILES (Canonical): CCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C(C)C
• SMILES (Isomeric): CC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C(C)C
• InChI: InChI=1S/C23H30N2O9/c1-6-14-19(34-21(29)11(2)3)13(5)33-23(31)17(12(4)32-22(14)30)25-20(28)15-8-7-9-16(18(15)27)24-10-26/h7-14,17,19,27H,6H2,1-5H3,(H,24,26)(H,25,28)/t12-,13+,14-,17+,19+/m1/s1
• InChI Key: PXBKZBZWFCFZDD-GEWQEOBGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀N₂O₉
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.19513054 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 2.90

Synonyms

• UNII-SSP7WI44GI
• SSP7WI44GI
• 204578-66-5
• Propanoic acid, 2-methyl-, 8-ethyl-3-((3-(formylamino)-2-hydroxybenzoyl)amino)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl ester, (2R-(2R*,3S*,6S*,7R*,8R*))-
• Q27289371

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	96.68%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.42%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.24%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.25%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.53%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.17%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.52%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.42%	96.77%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.99%	94.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.86%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.39%	94.33%
CHEMBL1951	P21397	Monoamine oxidase A	81.73%	91.49%
CHEMBL340	P08684	Cytochrome P450 3A4	81.72%	91.19%
CHEMBL2535	P11166	Glucose transporter	80.85%	98.75%
CHEMBL221	P23219	Cyclooxygenase-1	80.64%	90.17%
CHEMBL5028	O14672	ADAM10	80.48%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 86278287
• LOTUS: LTS0205250
• wikiData: Q27289371