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Leucomycin A9

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 8f71472a-2468-41ae-993a-c76d57a6a9ca
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H61NO14/c1-20-17-25(15-16-39)33(34(46-9)27(42)18-28(43)47-21(2)13-11-10-12-14-26(20)41)52-36-31(44)30(38(7)8)32(22(3)49-36)51-29-19-37(6,45)35(23(4)48-29)50-24(5)40/h10-12,14,16,20-23,25-27,29-36,41-42,44-45H,13,15,17-19H2,1-9H3/b11-10+,14-12+/t20-,21-,22-,23+,25+,26+,27-,29+,30-,31-,32-,33+,34+,35+,36+,37-/m1/s1
InChI Key LOJFCOBMHWVESZ-MXYURFFASA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C37H61NO14
Molecular Weight 743.90 g/mol
Exact Mass 743.40920562 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.42
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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Turimycin H2
CP0O775YFL
18361-49-4
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
DTXSID701317633
((2S,3S,4R,6S)-6-((2R,3S,4R,5R,6S)-6-(((4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl)oxy)-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy-4-hydroxy-2,4-dimethyloxan-3-yl) acetate
RefChem:153093
DTXCID601747439
Josamycin EP Impurity G
UNII-CP0O775YFL
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Leucomycin A9

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5966 59.66%
Caco-2 - 0.8647 86.47%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.9714 97.14%
Subcellular localzation Mitochondria 0.5110 51.10%
OATP2B1 inhibitior - 0.8632 86.32%
OATP1B1 inhibitior + 0.8716 87.16%
OATP1B3 inhibitior + 0.9426 94.26%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8291 82.91%
P-glycoprotein inhibitior + 0.7478 74.78%
P-glycoprotein substrate + 0.7976 79.76%
CYP3A4 substrate + 0.5938 59.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8853 88.53%
CYP3A4 inhibition - 0.8953 89.53%
CYP2C9 inhibition - 0.9170 91.70%
CYP2C19 inhibition - 0.9118 91.18%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.9070 90.70%
CYP2C8 inhibition + 0.6151 61.51%
CYP inhibitory promiscuity - 0.9564 95.64%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4879 48.79%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9202 92.02%
Skin irritation - 0.7935 79.35%
Skin corrosion - 0.9234 92.34%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6797 67.97%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.7336 73.36%
skin sensitisation - 0.8716 87.16%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5960 59.60%
Acute Oral Toxicity (c) IV 0.7139 71.39%
Estrogen receptor binding + 0.6560 65.60%
Androgen receptor binding + 0.6420 64.20%
Thyroid receptor binding - 0.5062 50.62%
Glucocorticoid receptor binding + 0.6167 61.67%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7519 75.19%
Honey bee toxicity - 0.5488 54.88%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.6543 65.43%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.50% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.39% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.90% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.26% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.20% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 91.87% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.41% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.58% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.40% 99.17%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 87.54% 91.83%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.55% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.26% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.05% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.99% 91.24%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.77% 97.28%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.26% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.44% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.32% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 82.83% 94.73%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.27% 82.38%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.14% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.06% 97.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.96% 92.62%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.92% 88.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.88% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.49% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.48% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.18% 96.00%

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 5282328
LOTUS LTS0183652
wikiData Q27116286