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(6'-Ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl) 2-methylbutanoate

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 c08d4165-c8c5-4e81-b558-a7eadce6c763
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl) 2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H54O10/c1-8-22(5)34(40)45-31-24(7)29(9-2)47-36(32(31)39)18-27-17-26(46-36)14-13-21(4)15-20(3)11-10-12-25-19-43-33-30(38)23(6)16-28(35(41)44-27)37(25,33)42/h10-13,16,20,22,24,26-33,38-39,42H,8-9,14-15,17-19H2,1-7H3
InChI Key JTPWFIZGWKBWAX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H54O10
Molecular Weight 658.80 g/mol
Exact Mass 658.37169792 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.46
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6'-Ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl) 2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9721 97.21%
Caco-2 - 0.8530 85.30%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8176 81.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8231 82.31%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9114 91.14%
BSEP inhibitior + 0.9402 94.02%
P-glycoprotein inhibitior + 0.7875 78.75%
P-glycoprotein substrate + 0.8328 83.28%
CYP3A4 substrate + 0.7253 72.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8917 89.17%
CYP3A4 inhibition - 0.7573 75.73%
CYP2C9 inhibition - 0.8878 88.78%
CYP2C19 inhibition - 0.9119 91.19%
CYP2D6 inhibition - 0.9423 94.23%
CYP1A2 inhibition - 0.9140 91.40%
CYP2C8 inhibition + 0.7326 73.26%
CYP inhibitory promiscuity - 0.6922 69.22%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5310 53.10%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9280 92.80%
Skin irritation - 0.5149 51.49%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3826 38.26%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8913 89.13%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7582 75.82%
Acute Oral Toxicity (c) III 0.5105 51.05%
Estrogen receptor binding + 0.7869 78.69%
Androgen receptor binding + 0.7711 77.11%
Thyroid receptor binding - 0.5459 54.59%
Glucocorticoid receptor binding + 0.7790 77.90%
Aromatase binding + 0.6462 64.62%
PPAR gamma + 0.6974 69.74%
Honey bee toxicity + 0.7783 77.83%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9923 99.23%

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 98.62% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.25% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.21% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.90% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 89.14% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.91% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.19% 94.45%
CHEMBL2581 P07339 Cathepsin D 88.06% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.86% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.26% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.11% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.10% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.06% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.05% 93.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.82% 97.28%
CHEMBL340 P08684 Cytochrome P450 3A4 83.33% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.08% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.72% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.39% 97.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.18% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.02% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.53% 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 74076051
LOTUS LTS0253791
wikiData Q104169857