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Antimycin A8b

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 3ed11a58-6866-40d7-a337-04b847d74df4
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]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H38N2O9/c1-14(2)10-11-19-24(38-21(31)12-15(3)4)17(6)37-27(35)22(16(5)36-26(19)34)29-25(33)18-8-7-9-20(23(18)32)28-13-30/h7-9,13-17,19,22,24,32H,10-12H2,1-6H3,(H,28,30)(H,29,33)/t16-,17+,19-,22+,24+/m1/s1
InChI Key HLEQYMYKLIYQRC-GFRRLMGDSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C27H38N2O9
Molecular Weight 534.60 g/mol
Exact Mass 534.25773079 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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UNII-P97J3PQZ9E
P97J3PQZ9E
197791-91-6
Butanoic acid, 3-methyl-, 3-((3-(formylamino)-2-hydroxybenzoyl)amino)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl ester, (2R,3S,6S,7R,8R)-
Butanoic acid, 3-methyl-, 3-((3-(formylamino)-2-hydroxybenzoyl)amino)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl ester, (2R-(2R*,3S*,6S*,7R*,8R*))-
((2R,3S,6S,7R,8R)-3-((3-formamido-2-hydroxybenzoyl)amino)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl) 3-methylbutanoate
[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
N-((2R,3S,6S,7R,8R)-2,6-Dimethyl-7-((3-methylbutanoyl)oxy)-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl)-2-hydroxy-3-((hydroxymethylidene)amino)benzene-1-carboximidate
N-[(2R,3S,6S,7R,8R)-2,6-Dimethyl-7-[(3-methylbutanoyl)oxy]-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate
RefChem:113224
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 A8b

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5962 59.62%
Caco-2 - 0.7740 77.40%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6069 60.69%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior - 0.5614 56.14%
OATP1B3 inhibitior - 0.3203 32.03%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9822 98.22%
BSEP inhibitior + 0.7498 74.98%
P-glycoprotein inhibitior - 0.4615 46.15%
P-glycoprotein substrate + 0.7351 73.51%
CYP3A4 substrate + 0.6333 63.33%
CYP2C9 substrate + 0.8087 80.87%
CYP2D6 substrate - 0.8717 87.17%
CYP3A4 inhibition + 0.5839 58.39%
CYP2C9 inhibition - 0.8710 87.10%
CYP2C19 inhibition - 0.9117 91.17%
CYP2D6 inhibition - 0.9309 93.09%
CYP1A2 inhibition - 0.9079 90.79%
CYP2C8 inhibition + 0.4725 47.25%
CYP inhibitory promiscuity - 0.8841 88.41%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9611 96.11%
Carcinogenicity (trinary) Non-required 0.6861 68.61%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9480 94.80%
Skin irritation - 0.8169 81.69%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6165 61.65%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8580 85.80%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.7572 75.72%
Estrogen receptor binding + 0.7910 79.10%
Androgen receptor binding + 0.7124 71.24%
Thyroid receptor binding + 0.6469 64.69%
Glucocorticoid receptor binding + 0.7967 79.67%
Aromatase binding + 0.6103 61.03%
PPAR gamma + 0.7746 77.46%
Honey bee toxicity - 0.7889 78.89%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9017 90.17%

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 96.46% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.43% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.24% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.13% 89.34%
CHEMBL1951 P21397 Monoamine oxidase A 93.71% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.09% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 91.97% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.12% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.74% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.27% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.93% 97.25%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.10% 87.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.84% 96.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.02% 94.33%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.98% 95.58%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.64% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 81.44% 91.19%
CHEMBL3308 P55212 Caspase-6 80.56% 97.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.38% 96.77%
CHEMBL5028 O14672 ADAM10 80.02% 97.50%

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 10098617
LOTUS LTS0208282
wikiData Q27286399