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[3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate

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 38d4788d-fbc0-4d6e-886b-dc9f0383ff17
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name [3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate
SMILES (Canonical) CCC(C)C(=O)OC1C(C(OC2(C1O)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)COC(=O)C6=CC=CN6)C(=O)O3)O)C)C)C)C
SMILES (Isomeric) CCC(C)C(=O)OC1C(C(OC2(C1O)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)COC(=O)C6=CC=CN6)C(=O)O3)O)C)C)C)C
InChI InChI=1S/C41H55NO12/c1-7-24(4)37(45)52-34-25(5)26(6)53-40(35(34)44)19-30-18-29(54-40)14-13-23(3)16-22(2)10-8-11-28-21-49-36-33(43)27(17-31(38(46)51-30)41(28,36)48)20-50-39(47)32-12-9-15-42-32/h8-13,15,17,22,24-26,29-31,33-36,42-44,48H,7,14,16,18-21H2,1-6H3
InChI Key LFQNVDAPCWUUFS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H55NO12
Molecular Weight 753.90 g/mol
Exact Mass 753.37242619 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.24
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9511 95.11%
Caco-2 - 0.8669 86.69%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5289 52.89%
OATP2B1 inhibitior - 0.7191 71.91%
OATP1B1 inhibitior + 0.8124 81.24%
OATP1B3 inhibitior + 0.9257 92.57%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9638 96.38%
P-glycoprotein inhibitior + 0.7876 78.76%
P-glycoprotein substrate + 0.8398 83.98%
CYP3A4 substrate + 0.7444 74.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8764 87.64%
CYP3A4 inhibition - 0.7350 73.50%
CYP2C9 inhibition - 0.8296 82.96%
CYP2C19 inhibition - 0.8017 80.17%
CYP2D6 inhibition - 0.9155 91.55%
CYP1A2 inhibition - 0.7132 71.32%
CYP2C8 inhibition + 0.8126 81.26%
CYP inhibitory promiscuity + 0.6179 61.79%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4992 49.92%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9190 91.90%
Skin irritation - 0.6968 69.68%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6480 64.80%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8593 85.93%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8606 86.06%
Acute Oral Toxicity (c) III 0.5963 59.63%
Estrogen receptor binding + 0.8241 82.41%
Androgen receptor binding + 0.7660 76.60%
Thyroid receptor binding + 0.5608 56.08%
Glucocorticoid receptor binding + 0.8136 81.36%
Aromatase binding + 0.6483 64.83%
PPAR gamma + 0.7865 78.65%
Honey bee toxicity + 0.5884 58.84%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9796 97.96%

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 99.19% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.89% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.31% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.11% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.48% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.43% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.93% 94.45%
CHEMBL3922 P50579 Methionine aminopeptidase 2 90.01% 97.28%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.55% 96.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.55% 96.47%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.42% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 89.00% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.07% 86.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.46% 85.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.69% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.99% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.21% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.60% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 82.56% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.34% 93.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.63% 97.31%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.52% 98.75%

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 74075998
LOTUS LTS0151145
wikiData Q104170898