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Antimycin A1a

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 860dc566-f9e1-44e2-a1ea-468a1fb5efb0
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives
IUPAC Name [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] (2S)-2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H40N2O9/c1-6-8-9-10-12-20-24(39-26(34)16(3)7-2)18(5)38-28(36)22(17(4)37-27(20)35)30-25(33)19-13-11-14-21(23(19)32)29-15-31/h11,13-18,20,22,24,32H,6-10,12H2,1-5H3,(H,29,31)(H,30,33)/t16-,17+,18-,20+,22-,24-/m0/s1
InChI Key UPHOMQADKXDOFD-UKHQZXFMSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40N2O9
Molecular Weight 548.60 g/mol
Exact Mass 548.27338086 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 3.48
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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3CZ99O7K7I
28068-16-8
(2r,3s,6s,7r,8r)-3-{[3-(Formylamino)-2-Hydroxybenzoyl]amino}-8-Hexyl-2,6-Dimethyl-4,9-Dioxo-1,5-Dioxonan-7-Yl (2s)-2-Methylbutanoate
Butyric acid, 2-methyl-, 8-ester with 3-formamido-N-(7-hexyl-8-hydroxy-4,9-dimethyl-2,6-dioxo-1,5-dioxonan-3-yl)salicylamide
Salicylamide, 3-formamido-N-(7-hexyl-8-hydroxy-4,9-dimethyl-2,6-dioxo-1,5-dioxonan-3-yl)-, 8-(2-methylbutyrate)
UNII-3CZ99O7K7I
ANJ
ANTIMYCIN A1A(S)
Q27257047
(2R,3S,6S,7R,8R)-3-({[3-(formylamino)-2-hydroxyphenyl]carbonyl}amino)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl (2S)-2-methylbutanoate (non-preferred name)
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Antimycin A1a

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5088 50.88%
Caco-2 - 0.7853 78.53%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5784 57.84%
OATP2B1 inhibitior - 0.7164 71.64%
OATP1B1 inhibitior - 0.5577 55.77%
OATP1B3 inhibitior - 0.4022 40.22%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9072 90.72%
BSEP inhibitior + 0.8658 86.58%
P-glycoprotein inhibitior - 0.6097 60.97%
P-glycoprotein substrate + 0.7258 72.58%
CYP3A4 substrate + 0.6467 64.67%
CYP2C9 substrate + 0.8087 80.87%
CYP2D6 substrate - 0.8717 87.17%
CYP3A4 inhibition + 0.7870 78.70%
CYP2C9 inhibition - 0.8799 87.99%
CYP2C19 inhibition - 0.8620 86.20%
CYP2D6 inhibition - 0.9095 90.95%
CYP1A2 inhibition - 0.8674 86.74%
CYP2C8 inhibition + 0.6529 65.29%
CYP inhibitory promiscuity - 0.8274 82.74%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7008 70.08%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9500 95.00%
Skin irritation - 0.8131 81.31%
Skin corrosion - 0.9486 94.86%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6082 60.82%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8330 83.30%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.6308 63.08%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.5568 55.68%
Acute Oral Toxicity (c) III 0.7509 75.09%
Estrogen receptor binding + 0.7855 78.55%
Androgen receptor binding + 0.7487 74.87%
Thyroid receptor binding + 0.5724 57.24%
Glucocorticoid receptor binding + 0.8099 80.99%
Aromatase binding + 0.6136 61.36%
PPAR gamma + 0.7701 77.01%
Honey bee toxicity - 0.8343 83.43%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.8413 84.13%
Fish aquatic toxicity + 0.9875 98.75%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 98.64% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.66% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.30% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.46% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.91% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.12% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.78% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.44% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 91.35% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.87% 99.23%
CHEMBL3891 P07384 Calpain 1 88.18% 93.04%
CHEMBL230 P35354 Cyclooxygenase-2 87.49% 89.63%
CHEMBL1951 P21397 Monoamine oxidase A 86.10% 91.49%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.24% 94.33%
CHEMBL4072 P07858 Cathepsin B 82.95% 93.67%
CHEMBL340 P08684 Cytochrome P450 3A4 82.92% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 82.40% 97.79%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.89% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.38% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.34% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.42% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.02% 95.58%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 23629646
LOTUS LTS0010093
wikiData Q27257047