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Erythromycin, anhydro-, N-oxide

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 ebfb6e1d-9897-4e8e-82e2-495b6240d2ee
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-N,N,6-trimethyloxan-4-amine oxide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H67NO14/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(52-34-28(40)24(38(11,12)46)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
InChI Key LUIPOVCSQJTWHA-RWJQBGPGSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C37H67NO14
Molecular Weight 749.90 g/mol
Exact Mass 749.45615581 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.80
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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Erythromycin, anhydro-, N-oxide
992-65-4
T9KL5GX5WQ
(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-N,N,6-trimethyloxan-4-amine oxide
63950-90-3
Anhydroerythromycin-N-oxide
Erythromycin, N-oxide
USAF EL-99
UNII-T9KL5GX5WQ
SCHEMBL14342543
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Erythromycin, anhydro-, N-oxide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7160 71.60%
Caco-2 - 0.9088 90.88%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Lysosomes 0.6478 64.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8744 87.44%
OATP1B3 inhibitior + 0.9394 93.94%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8871 88.71%
P-glycoprotein inhibitior + 0.7161 71.61%
P-glycoprotein substrate + 0.8416 84.16%
CYP3A4 substrate + 0.7177 71.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8916 89.16%
CYP3A4 inhibition - 0.6118 61.18%
CYP2C9 inhibition - 0.8341 83.41%
CYP2C19 inhibition - 0.8125 81.25%
CYP2D6 inhibition - 0.8876 88.76%
CYP1A2 inhibition - 0.8265 82.65%
CYP2C8 inhibition - 0.8750 87.50%
CYP inhibitory promiscuity - 0.9618 96.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.4794 47.94%
Eye corrosion - 0.9806 98.06%
Eye irritation - 0.9097 90.97%
Skin irritation - 0.7753 77.53%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7257 72.57%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.7425 74.25%
skin sensitisation - 0.8783 87.83%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7992 79.92%
Acute Oral Toxicity (c) III 0.6786 67.86%
Estrogen receptor binding - 0.6546 65.46%
Androgen receptor binding - 0.5140 51.40%
Thyroid receptor binding - 0.7222 72.22%
Glucocorticoid receptor binding + 0.7428 74.28%
Aromatase binding + 0.6586 65.86%
PPAR gamma + 0.6986 69.86%
Honey bee toxicity - 0.6230 62.30%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.7038 70.38%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.02% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.84% 97.25%
CHEMBL1951 P21397 Monoamine oxidase A 96.17% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.24% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.88% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.62% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.42% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.62% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.93% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.15% 94.45%
CHEMBL1902 P62942 FK506-binding protein 1A 87.00% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.69% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.55% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.81% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.39% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.18% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.21% 94.80%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.12% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.00% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 80.77% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 80.49% 92.50%
CHEMBL255 P29275 Adenosine A2b receptor 80.40% 98.59%

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 88121
LOTUS LTS0109042
wikiData Q83089377