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Milbemycin A4

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 1fa168cf-d7bb-40d2-8046-fea08d30bcc8
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1
InChI Key VOZIAWLUULBIPN-LRBNAKOISA-N
Popularity 12 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O7
Molecular Weight 542.70 g/mol
Exact Mass 542.32435380 g/mol
Topological Polar Surface Area (TPSA) 94.50 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.92
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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51596-11-3
MILBEMECTIN A4
9BSH89E55Y
CHEBI:39229
Milbemectin A4 10 microg/mL in Acetonitrile
Milbemycin B, 5-O-demethyl-28-deoxy-6,28-epoxy-25-ethyl-, (6R,25R)-
(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-ethyl-20,20b-dihydroxy-5',6,8,19-tetramethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one
UNII-9BSH89E55Y
EMAMECTIN A4
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Milbemycin A4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9709 97.09%
Caco-2 - 0.7989 79.89%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8121 81.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8560 85.60%
OATP1B3 inhibitior + 0.9308 93.08%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9049 90.49%
P-glycoprotein inhibitior + 0.7389 73.89%
P-glycoprotein substrate + 0.8161 81.61%
CYP3A4 substrate + 0.7155 71.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8857 88.57%
CYP3A4 inhibition - 0.8020 80.20%
CYP2C9 inhibition - 0.9226 92.26%
CYP2C19 inhibition - 0.9142 91.42%
CYP2D6 inhibition - 0.9352 93.52%
CYP1A2 inhibition - 0.8986 89.86%
CYP2C8 inhibition + 0.7258 72.58%
CYP inhibitory promiscuity - 0.7801 78.01%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4619 46.19%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9464 94.64%
Skin irritation + 0.6464 64.64%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6466 64.66%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.7625 76.25%
skin sensitisation - 0.9073 90.73%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6948 69.48%
Acute Oral Toxicity (c) III 0.6484 64.84%
Estrogen receptor binding + 0.7813 78.13%
Androgen receptor binding + 0.7750 77.50%
Thyroid receptor binding - 0.5344 53.44%
Glucocorticoid receptor binding + 0.8181 81.81%
Aromatase binding + 0.7359 73.59%
PPAR gamma + 0.6645 66.45%
Honey bee toxicity + 0.9768 97.68%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9848 98.48%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.95% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.33% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.93% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.00% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.21% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.06% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.76% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.52% 95.56%
CHEMBL1871 P10275 Androgen Receptor 87.43% 96.43%
CHEMBL1902 P62942 FK506-binding protein 1A 86.65% 97.05%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 86.55% 86.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.17% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.90% 96.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.79% 94.80%
CHEMBL226 P30542 Adenosine A1 receptor 83.67% 95.93%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.62% 98.46%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.32% 97.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.50% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.33% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.24% 99.23%

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 9959038
LOTUS LTS0030154
wikiData Q27119775