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(21,24-dihydroxy-5',11,13-trimethyl-2-oxo-6'-propan-2-ylspiro[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 121c95f3-b457-4cc0-b3a5-8501080f1d73
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (21,24-dihydroxy-5',11,13-trimethyl-2-oxo-6'-propan-2-ylspiro[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)
SMILES (Isomeric)
InChI InChI=1S/C38H51NO9/c1-22(2)33-25(5)13-14-37(48-33)19-29-18-28(47-37)12-11-24(4)16-23(3)8-6-9-27-21-44-34-32(40)26(17-30(35(41)46-29)38(27,34)43)20-45-36(42)31-10-7-15-39-31/h6-11,15,17,22-23,25,28-30,32-34,39-40,43H,12-14,16,18-21H2,1-5H3
InChI Key ZPUWRELZMINGOI-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C38H51NO9
Molecular Weight 665.80 g/mol
Exact Mass 665.35638220 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 5.34
H-Bond Acceptor 9
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 (21,24-dihydroxy-5',11,13-trimethyl-2-oxo-6'-propan-2-ylspiro[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 + 0.9227 92.27%
Caco-2 - 0.8630 86.30%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6770 67.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8386 83.86%
OATP1B3 inhibitior + 0.8760 87.60%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9659 96.59%
P-glycoprotein inhibitior + 0.8086 80.86%
P-glycoprotein substrate + 0.8413 84.13%
CYP3A4 substrate + 0.7456 74.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8764 87.64%
CYP3A4 inhibition - 0.7638 76.38%
CYP2C9 inhibition - 0.8328 83.28%
CYP2C19 inhibition - 0.8387 83.87%
CYP2D6 inhibition - 0.9160 91.60%
CYP1A2 inhibition - 0.6726 67.26%
CYP2C8 inhibition + 0.8155 81.55%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4840 48.40%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9298 92.98%
Skin irritation - 0.7005 70.05%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7072 70.72%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.8623 86.23%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8516 85.16%
Acute Oral Toxicity (c) III 0.7023 70.23%
Estrogen receptor binding + 0.8114 81.14%
Androgen receptor binding + 0.7753 77.53%
Thyroid receptor binding + 0.5239 52.39%
Glucocorticoid receptor binding + 0.8070 80.70%
Aromatase binding + 0.6532 65.32%
PPAR gamma + 0.7753 77.53%
Honey bee toxicity + 0.6839 68.39%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9730 97.30%

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 98.93% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.37% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.26% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.68% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.72% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.59% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.64% 95.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.23% 85.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.79% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.90% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.24% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.20% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.48% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.25% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.72% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.66% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.23% 96.95%
CHEMBL226 P30542 Adenosine A1 receptor 83.82% 95.93%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.82% 93.03%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.79% 97.28%
CHEMBL3837 P07711 Cathepsin L 82.06% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.25% 95.89%

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 158324
LOTUS LTS0047755
wikiData Q104395608