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CID 6441217

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 408a7ff7-25b0-40fa-b549-5e9dc5d4e2aa
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name [(3'R,4S,5'S,6S,6'S,8R,10E,13S,14E,16E,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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) CC=C(C)C1C(CC(C2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5OC)C)C(=O)O3)O)C)OC(=O)C(C)C)C)O)C
SMILES (Isomeric) C/C=C(\C)/[C@@H]1[C@H](C[C@H]([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(C=C([C@H]5OC)C)C(=O)O3)O)C)OC(=O)C(C)C)\C)O)C
InChI InChI=1S/C39H56O10/c1-10-22(4)33-26(8)17-31(40)38(49-33)19-29-18-28(48-38)15-14-24(6)32(47-36(41)21(2)3)23(5)12-11-13-27-20-45-35-34(44-9)25(7)16-30(37(42)46-29)39(27,35)43/h10-14,16,21,23,26,28-35,40,43H,15,17-20H2,1-9H3/b12-11+,22-10+,24-14+,27-13+/t23-,26-,28+,29-,30?,31+,32?,33+,34+,35+,38-,39+/m0/s1
InChI Key OSQLEUPDNRRMMI-NULVQKFASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H56O10
Molecular Weight 684.90 g/mol
Exact Mass 684.38734798 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.28
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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UK-78629
[(3'R,4S,5'S,6S,6'S,8R,10E,13S,14E,16E,20R,21R,24S)-6'-[(E)-But-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 78629
Milbemycin B, 28-deoxy-6,28-epoxy-22-hydroxy-13-(2-methyl-1-oxopropoxy)-25-(1-methyl-1-propenyl)-, (6R,13R,22R,25S)-

2D Structure

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2D Structure of CID 6441217

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9836 98.36%
Caco-2 - 0.8347 83.47%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8397 83.97%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8425 84.25%
OATP1B3 inhibitior + 0.9562 95.62%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8614 86.14%
BSEP inhibitior + 0.9719 97.19%
P-glycoprotein inhibitior + 0.8324 83.24%
P-glycoprotein substrate + 0.8342 83.42%
CYP3A4 substrate + 0.7433 74.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8917 89.17%
CYP3A4 inhibition - 0.6975 69.75%
CYP2C9 inhibition - 0.8600 86.00%
CYP2C19 inhibition - 0.9317 93.17%
CYP2D6 inhibition - 0.9425 94.25%
CYP1A2 inhibition - 0.8917 89.17%
CYP2C8 inhibition + 0.7120 71.20%
CYP inhibitory promiscuity - 0.9291 92.91%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4274 42.74%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9296 92.96%
Skin irritation - 0.5650 56.50%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4409 44.09%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.6698 66.98%
skin sensitisation - 0.8551 85.51%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7442 74.42%
Acute Oral Toxicity (c) I 0.7131 71.31%
Estrogen receptor binding + 0.7546 75.46%
Androgen receptor binding + 0.7969 79.69%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7957 79.57%
Aromatase binding + 0.5986 59.86%
PPAR gamma + 0.7484 74.84%
Honey bee toxicity + 0.6188 61.88%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9825 98.25%

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 98.25% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.68% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.81% 96.77%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.77% 95.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.59% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.50% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.23% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.54% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.79% 85.14%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.38% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.28% 97.21%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.08% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 86.81% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.62% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.43% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.40% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 85.68% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.55% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.41% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.18% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.45% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.06% 94.00%
CHEMBL2581 P07339 Cathepsin D 81.47% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.44% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.37% 96.00%
CHEMBL1871 P10275 Androgen Receptor 80.01% 96.43%

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 6441217
LOTUS LTS0073064
wikiData Q105199239