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(1R,2'R,3'S,4S,6R,8R,10E,13R,14E,16E,20R,21R,24S)-2'-ethyl-2',24-dihydroxy-21-methoxy-3',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,6'-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 ffdf822c-4d1e-4287-93b1-389ac42fab72
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (1R,2'R,3'S,4S,6R,8R,10E,13R,14E,16E,20R,21R,24S)-2'-ethyl-2',24-dihydroxy-21-methoxy-3',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,6'-oxane]-2-one
SMILES (Canonical) CCC1(C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5OC)C)C(=O)O3)O)C)C)C)O
SMILES (Isomeric) CC[C@@]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]5OC)C)C(=O)O3)O)C)\C)C)O
InChI InChI=1S/C33H48O8/c1-7-32(35)23(5)13-14-31(41-32)18-26-17-25(40-31)12-11-21(3)15-20(2)9-8-10-24-19-38-29-28(37-6)22(4)16-27(30(34)39-26)33(24,29)36/h8-11,16,20,23,25-29,35-36H,7,12-15,17-19H2,1-6H3/b9-8+,21-11+,24-10+/t20-,23-,25+,26-,27-,28+,29+,31+,32+,33+/m0/s1
InChI Key QNRIMZXYGRVWEO-WFABQXEASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H48O8
Molecular Weight 572.70 g/mol
Exact Mass 572.33491849 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.90
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2'R,3'S,4S,6R,8R,10E,13R,14E,16E,20R,21R,24S)-2'-ethyl-2',24-dihydroxy-21-methoxy-3',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,6'-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 + 0.9869 98.69%
Caco-2 - 0.7780 77.80%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8147 81.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8342 83.42%
OATP1B3 inhibitior + 0.9620 96.20%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9353 93.53%
P-glycoprotein inhibitior + 0.7794 77.94%
P-glycoprotein substrate + 0.8215 82.15%
CYP3A4 substrate + 0.7327 73.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8850 88.50%
CYP3A4 inhibition - 0.6600 66.00%
CYP2C9 inhibition - 0.8923 89.23%
CYP2C19 inhibition - 0.9147 91.47%
CYP2D6 inhibition - 0.9308 93.08%
CYP1A2 inhibition - 0.9027 90.27%
CYP2C8 inhibition + 0.7683 76.83%
CYP inhibitory promiscuity - 0.8305 83.05%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4418 44.18%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9387 93.87%
Skin irritation + 0.6425 64.25%
Skin corrosion - 0.9418 94.18%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6884 68.84%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.9154 91.54%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6432 64.32%
Acute Oral Toxicity (c) I 0.3311 33.11%
Estrogen receptor binding + 0.7426 74.26%
Androgen receptor binding + 0.7652 76.52%
Thyroid receptor binding - 0.4891 48.91%
Glucocorticoid receptor binding + 0.7981 79.81%
Aromatase binding + 0.7083 70.83%
PPAR gamma + 0.6663 66.63%
Honey bee toxicity + 0.8010 80.10%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9689 96.89%

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 99.45% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 94.21% 97.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.17% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.10% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.07% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.06% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.81% 86.33%
CHEMBL1871 P10275 Androgen Receptor 89.34% 96.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.85% 94.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.31% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.21% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.96% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.25% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.33% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.60% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.97% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.11% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.15% 92.62%
CHEMBL2581 P07339 Cathepsin D 81.88% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.95% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.02% 91.07%

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 163191251
LOTUS LTS0027351
wikiData Q105224622