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Leucomycin A5

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 82cb558b-7f0a-4ecc-8d3c-50dfcde3c413
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] butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H65NO14/c1-10-14-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(17-18-41)19-22(2)27(42)16-13-11-12-15-23(3)49-30(45)20-28(43)36(35)48-9/h11-13,16,18,22-28,31-38,42-43,46-47H,10,14-15,17,19-21H2,1-9H3/b12-11+,16-13+/t22-,23-,24-,25+,26+,27+,28-,31+,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1
InChI Key JZVYPSLDMXOITF-MJRCUCNNSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C39H65NO14
Molecular Weight 771.90 g/mol
Exact Mass 771.44050575 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.20
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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Kitasamycin A5
Turimycin H4
Leukomycin A5
18361-45-0
BRN 1678481
Leucomycin V, 4(sup B)-butanoate
4Q5L181XZQ
CHEBI:34815
[(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] butanoate
Leucomycin V, 4B-butanoate
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 A5

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6614 66.14%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.9429 94.29%
Subcellular localzation Mitochondria 0.5700 57.00%
OATP2B1 inhibitior - 0.8648 86.48%
OATP1B1 inhibitior + 0.8601 86.01%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8319 83.19%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate + 0.8261 82.61%
CYP3A4 substrate + 0.5715 57.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8853 88.53%
CYP3A4 inhibition - 0.7561 75.61%
CYP2C9 inhibition - 0.8863 88.63%
CYP2C19 inhibition - 0.8772 87.72%
CYP2D6 inhibition - 0.9203 92.03%
CYP1A2 inhibition - 0.9041 90.41%
CYP2C8 inhibition + 0.6703 67.03%
CYP inhibitory promiscuity - 0.9492 94.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5273 52.73%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.7774 77.74%
Skin corrosion - 0.9162 91.62%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7337 73.37%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8708 87.08%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6072 60.72%
Acute Oral Toxicity (c) III 0.8074 80.74%
Estrogen receptor binding + 0.6558 65.58%
Androgen receptor binding + 0.6379 63.79%
Thyroid receptor binding - 0.5136 51.36%
Glucocorticoid receptor binding + 0.6073 60.73%
Aromatase binding - 0.5152 51.52%
PPAR gamma + 0.7650 76.50%
Honey bee toxicity - 0.5712 57.12%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.6517 65.17%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.51% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.41% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.56% 95.56%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 93.19% 91.83%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.12% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.06% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.83% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.36% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 91.65% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.40% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.03% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.64% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.99% 94.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.64% 92.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.93% 97.36%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.62% 82.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.18% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.02% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 81.93% 92.50%
CHEMBL202 P00374 Dihydrofolate reductase 81.53% 89.92%
CHEMBL1871 P10275 Androgen Receptor 80.95% 96.43%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.39% 88.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.39% 97.28%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.26% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.20% 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 5282324
LOTUS LTS0256093
wikiData Q27116282