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UK 80695

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 48fcb0bd-8087-4a4e-af6c-f3a4e4ef2adc
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name [(4S,5'S,6R,6'S,8R,10E,13S,14E,16E,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-21,24-dihydroxy-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]-12-yl] 2-methylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H54O9/c1-9-22(4)33-25(7)15-16-37(47-33)19-29-18-28(46-37)14-13-24(6)32(45-35(40)21(2)3)23(5)11-10-12-27-20-43-34-31(39)26(8)17-30(36(41)44-29)38(27,34)42/h9-13,17,21,23,25,28-34,39,42H,14-16,18-20H2,1-8H3/b11-10+,22-9+,24-13+,27-12+/t23-,25-,28+,29-,30?,31+,32?,33+,34+,37+,38+/m0/s1
InChI Key XQJPRIJOJVJRFC-VYLBHDSBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H54O9
Molecular Weight 654.80 g/mol
Exact Mass 654.37678330 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 5.66
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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[(4S,5'S,6R,6'S,8R,10E,13S,14E,16E,20R,21R,24S)-6'-[(E)-But-2-en-2-yl]-21,24-dihydroxy-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]-12-yl] 2-methylpropanoate
UK 80695
UK-80695
Milbemycin B, 5-O-demethyl-28-deoxy-6,28-epoxy-13-(2-methyl-1-oxopropoxy)-25-(1-methyl-1-propenyl)-, (6R,13R,25S)-

2D Structure

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2D Structure of UK 80695

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9517 95.17%
Caco-2 - 0.8322 83.22%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8960 89.60%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8437 84.37%
OATP1B3 inhibitior + 0.8611 86.11%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5146 51.46%
BSEP inhibitior + 0.9519 95.19%
P-glycoprotein inhibitior + 0.8576 85.76%
P-glycoprotein substrate + 0.8460 84.60%
CYP3A4 substrate + 0.7436 74.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8917 89.17%
CYP3A4 inhibition - 0.8776 87.76%
CYP2C9 inhibition - 0.8273 82.73%
CYP2C19 inhibition - 0.9421 94.21%
CYP2D6 inhibition - 0.9357 93.57%
CYP1A2 inhibition - 0.8637 86.37%
CYP2C8 inhibition + 0.7392 73.92%
CYP inhibitory promiscuity - 0.8772 87.72%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4850 48.50%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9326 93.26%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9274 92.74%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6449 64.49%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.8073 80.73%
skin sensitisation - 0.8879 88.79%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7480 74.80%
Acute Oral Toxicity (c) III 0.6475 64.75%
Estrogen receptor binding + 0.7988 79.88%
Androgen receptor binding + 0.7926 79.26%
Thyroid receptor binding - 0.5088 50.88%
Glucocorticoid receptor binding + 0.8208 82.08%
Aromatase binding + 0.6200 62.00%
PPAR gamma + 0.7247 72.47%
Honey bee toxicity + 0.7380 73.80%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9892 98.92%

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 98.61% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.86% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.49% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.44% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.28% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.17% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 92.06% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.70% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 89.68% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.86% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.42% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.88% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.23% 100.00%
CHEMBL1871 P10275 Androgen Receptor 87.22% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.76% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.40% 98.75%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.77% 94.80%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.99% 92.62%
CHEMBL3837 P07711 Cathepsin L 83.92% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.86% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.78% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.59% 91.07%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 80.84% 97.53%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.82% 95.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.14% 96.00%

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 6441219
LOTUS LTS0062060
wikiData Q105339776