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Milbemycin alpha27

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 3c66f3b7-f64d-4f21-90b9-edf0179d673c
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-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
SMILES (Canonical) CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)CO)C(=O)O3)O)C)C)C
SMILES (Isomeric) CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)CO)C(=O)O3)O)C)\C)C
InChI InChI=1S/C32H46O8/c1-5-27-21(4)11-12-31(40-27)16-25-15-24(39-31)10-9-20(3)13-19(2)7-6-8-23-18-37-29-28(34)22(17-33)14-26(30(35)38-25)32(23,29)36/h6-9,14,19,21,24-29,33-34,36H,5,10-13,15-18H2,1-4H3/b7-6+,20-9+,23-8+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1
InChI Key UITYNHBZSXTYGH-LYWDCDRKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O8
Molecular Weight 558.70 g/mol
Exact Mass 558.31926842 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.90
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro(3,7,19-trioxatetracyclo(15.6.1.14,8.020,24)pentacosa-10,14,16,22-tetraene-6,2'-oxane)-2-one
RefChem:158870
CHEBI:206632

2D Structure

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2D Structure of Milbemycin alpha27

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9414 94.14%
Caco-2 - 0.8404 84.04%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7787 77.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8448 84.48%
OATP1B3 inhibitior + 0.9069 90.69%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8020 80.20%
P-glycoprotein inhibitior + 0.6802 68.02%
P-glycoprotein substrate + 0.7910 79.10%
CYP3A4 substrate + 0.7198 71.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8848 88.48%
CYP3A4 inhibition - 0.8296 82.96%
CYP2C9 inhibition - 0.9309 93.09%
CYP2C19 inhibition - 0.9113 91.13%
CYP2D6 inhibition - 0.9382 93.82%
CYP1A2 inhibition - 0.9098 90.98%
CYP2C8 inhibition + 0.7168 71.68%
CYP inhibitory promiscuity - 0.8389 83.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4595 45.95%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9401 94.01%
Skin irritation + 0.5627 56.27%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6904 69.04%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.9212 92.12%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.7376 73.76%
Acute Oral Toxicity (c) III 0.7060 70.60%
Estrogen receptor binding + 0.7954 79.54%
Androgen receptor binding + 0.7696 76.96%
Thyroid receptor binding - 0.5163 51.63%
Glucocorticoid receptor binding + 0.7845 78.45%
Aromatase binding + 0.7271 72.71%
PPAR gamma + 0.6472 64.72%
Honey bee toxicity + 0.9134 91.34%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9663 96.63%

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 98.88% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.82% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.28% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.30% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.15% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.71% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.26% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 89.34% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.35% 89.00%
CHEMBL1871 P10275 Androgen Receptor 86.92% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.55% 86.33%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.86% 98.46%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.92% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.56% 94.80%
CHEMBL1902 P62942 FK506-binding protein 1A 81.59% 97.05%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.96% 96.95%
CHEMBL2581 P07339 Cathepsin D 80.90% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.19% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.08% 94.45%

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 10698072
LOTUS LTS0174481
wikiData Q77515326