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13-Ethyl-21,24-dihydroxy-12-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6',11,22-tetramethylspiro[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 8ae4d801-1d17-4f20-be4a-30e08242e079
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name 13-ethyl-21,24-dihydroxy-12-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6',11,22-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) CCC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)CCC(C(O7)C)C)O
SMILES (Isomeric) CCC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)CCC(C(O7)C)C)O
InChI InChI=1S/C46H70O14/c1-10-30-12-11-13-31-23-53-43-39(47)26(4)18-34(46(31,43)50)44(49)56-33-19-32(60-45(22-33)17-16-24(2)27(5)59-45)15-14-25(3)41(30)57-38-21-36(52-9)42(29(7)55-38)58-37-20-35(51-8)40(48)28(6)54-37/h11-14,18,24,27-30,32-43,47-48,50H,10,15-17,19-23H2,1-9H3
InChI Key LRRLXHFQOQAAEL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H70O14
Molecular Weight 847.00 g/mol
Exact Mass 846.47655690 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.97
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 13-Ethyl-21,24-dihydroxy-12-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6',11,22-tetramethylspiro[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 + 0.9676 96.76%
Caco-2 - 0.8714 87.14%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8053 80.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8629 86.29%
OATP1B3 inhibitior + 0.9333 93.33%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9701 97.01%
P-glycoprotein inhibitior + 0.7850 78.50%
P-glycoprotein substrate + 0.8933 89.33%
CYP3A4 substrate + 0.7441 74.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8929 89.29%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition + 0.7426 74.26%
CYP inhibitory promiscuity - 0.6859 68.59%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5219 52.19%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9127 91.27%
Skin irritation + 0.5259 52.59%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7203 72.03%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.8052 80.52%
skin sensitisation - 0.9118 91.18%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8633 86.33%
Acute Oral Toxicity (c) III 0.4494 44.94%
Estrogen receptor binding + 0.8635 86.35%
Androgen receptor binding + 0.8125 81.25%
Thyroid receptor binding + 0.5179 51.79%
Glucocorticoid receptor binding + 0.7701 77.01%
Aromatase binding + 0.6110 61.10%
PPAR gamma + 0.7754 77.54%
Honey bee toxicity + 0.8156 81.56%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9747 97.47%

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 97.79% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.44% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.40% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.12% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.14% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.13% 97.09%
CHEMBL1871 P10275 Androgen Receptor 92.47% 96.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.57% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.37% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 90.15% 95.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.88% 96.95%
CHEMBL4072 P07858 Cathepsin B 89.04% 93.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.59% 97.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.35% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 87.05% 98.59%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.00% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.87% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.18% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.85% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.63% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 81.04% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.89% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.01% 97.21%

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 162814787
LOTUS LTS0024615
wikiData Q104171250