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(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14Z,16Z,20R,21R,24S)-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

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 d7e1a53a-3040-4fb9-9640-716f1687229a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14Z,16Z,20R,21R,24S)-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6',11,13,22-pentamethylspiro[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/C45H68O14/c1-23-15-16-44(58-27(23)5)21-32-18-31(59-44)14-13-25(3)40(24(2)11-10-12-30-22-52-42-38(46)26(4)17-33(43(48)55-32)45(30,42)49)56-37-20-35(51-9)41(29(7)54-37)57-36-19-34(50-8)39(47)28(6)53-36/h10-13,17,23-24,27-29,31-42,46-47,49H,14-16,18-22H2,1-9H3/b11-10-,25-13+,30-12-/t23-,24-,27+,28-,29-,31+,32-,33-,34-,35-,36-,37-,38+,39-,40-,41-,42+,44-,45+/m0/s1
InChI Key GMXIYDQDMOZZKI-VJIXHNFQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H68O14
Molecular Weight 833.00 g/mol
Exact Mass 832.46090684 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 4.58
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14Z,16Z,20R,21R,24S)-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9514 95.14%
Caco-2 - 0.8725 87.25%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8302 83.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8782 87.82%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9620 96.20%
P-glycoprotein inhibitior + 0.7843 78.43%
P-glycoprotein substrate + 0.9147 91.47%
CYP3A4 substrate + 0.7478 74.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8929 89.29%
CYP3A4 inhibition - 0.9271 92.71%
CYP2C9 inhibition - 0.9242 92.42%
CYP2C19 inhibition - 0.9394 93.94%
CYP2D6 inhibition - 0.9311 93.11%
CYP1A2 inhibition - 0.8595 85.95%
CYP2C8 inhibition + 0.7165 71.65%
CYP inhibitory promiscuity - 0.8653 86.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5093 50.93%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9134 91.34%
Skin irritation - 0.5237 52.37%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7100 71.00%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.7948 79.48%
skin sensitisation - 0.9047 90.47%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7607 76.07%
Acute Oral Toxicity (c) III 0.4161 41.61%
Estrogen receptor binding + 0.8600 86.00%
Androgen receptor binding + 0.8160 81.60%
Thyroid receptor binding - 0.4909 49.09%
Glucocorticoid receptor binding + 0.7639 76.39%
Aromatase binding + 0.6081 60.81%
PPAR gamma + 0.7696 76.96%
Honey bee toxicity + 0.8599 85.99%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9603 96.03%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.92% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.62% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.80% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.13% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.07% 97.09%
CHEMBL1871 P10275 Androgen Receptor 92.01% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.29% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.99% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.65% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.31% 97.25%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.90% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.48% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.63% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.29% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.10% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.94% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.89% 97.36%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.88% 86.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.67% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.48% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.81% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 132472908
LOTUS LTS0007316
wikiData Q105012212