Antimycin A4b

Details

• Internal ID: 9d2bfd8b-5ece-4070-aab8-5967ce40d1d0
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives
• IUPAC Name: [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
• SMILES (Canonical): CCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CCC
• SMILES (Isomeric): CCCC[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)CCC
• InChI: InChI=1S/C25H34N2O9/c1-5-7-10-17-22(36-19(29)9-6-2)15(4)35-25(33)20(14(3)34-24(17)32)27-23(31)16-11-8-12-18(21(16)30)26-13-28/h8,11-15,17,20,22,30H,5-7,9-10H2,1-4H3,(H,26,28)(H,27,31)/t14-,15+,17-,20+,22+/m1/s1
• InChI Key: GYANSQKXOLFAFP-IRSNHEQCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄N₂O₉
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.22643067 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 3.80

Synonyms

• UNII-WD7Q41KD4C
• WD7Q41KD4C
• 117603-45-9
• Butanoic acid, 8-butyl-3-((3-(formylamino)-2-hydroxybenzoyl)amino)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl ester, (2R-(2R*,3S*,6S*,7R*,8R*))-
• DTXSID10151835
• AKOS040755868
• Q27292570
• [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
• BUTANOIC ACID, 8-BUTYL-3-((3-(FORMYLAMINO)-2-HYDROXYBENZOYL)AMINO)-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL ESTER, (2R,3S,6S,7R,8R)-

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
CHEMBL1951	P21397	Monoamine oxidase A	97.99%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.28%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.95%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.47%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.74%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.37%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.19%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.54%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	89.36%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.04%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.49%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.26%	94.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.71%	93.03%
CHEMBL3891	P07384	Calpain 1	81.17%	93.04%
CHEMBL230	P35354	Cyclooxygenase-2	80.80%	89.63%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.23%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11755913
• LOTUS: LTS0081217
• wikiData: Q27292570