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CID 139583952

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 4b92210f-7c7c-4937-a774-c25d7e9c0376
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name [(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',12,24-trihydroxy-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]-4'-yl] 2-methylpropanoate
SMILES (Canonical) CC=C(C)C1C(C(C(C2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5OC)C)C(=O)O3)O)C)O)C)O)OC(=O)C(C)C)C
SMILES (Isomeric) C/C=C(\C)/[C@@H]1[C@H]([C@@H]([C@H]([C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(\[C@@H]([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)O)/C)O)OC(=O)C(C)C)C
InChI InChI=1S/C39H56O11/c1-10-21(4)31-25(8)33(48-36(42)20(2)3)34(41)38(50-31)18-28-17-27(49-38)15-14-23(6)30(40)22(5)12-11-13-26-19-46-35-32(45-9)24(7)16-29(37(43)47-28)39(26,35)44/h10-14,16,20,22,25,27-35,40-41,44H,15,17-19H2,1-9H3/b12-11-,21-10+,23-14-,26-13-/t22-,25+,27+,28-,29-,30+,31+,32+,33-,34+,35+,38-,39+/m0/s1
InChI Key ZMBSWZIZXBSIIK-OIRQPIJTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H56O11
Molecular Weight 700.90 g/mol
Exact Mass 700.38226260 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.25
H-Bond Acceptor 11
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 CID 139583952

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9770 97.70%
Caco-2 - 0.8547 85.47%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8692 86.92%
OATP2B1 inhibitior - 0.8560 85.60%
OATP1B1 inhibitior + 0.8184 81.84%
OATP1B3 inhibitior + 0.8909 89.09%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8864 88.64%
BSEP inhibitior + 0.9212 92.12%
P-glycoprotein inhibitior + 0.8045 80.45%
P-glycoprotein substrate + 0.8234 82.34%
CYP3A4 substrate + 0.7359 73.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8917 89.17%
CYP3A4 inhibition - 0.9376 93.76%
CYP2C9 inhibition - 0.8483 84.83%
CYP2C19 inhibition - 0.8845 88.45%
CYP2D6 inhibition - 0.9008 90.08%
CYP1A2 inhibition - 0.8596 85.96%
CYP2C8 inhibition + 0.7240 72.40%
CYP inhibitory promiscuity - 0.8355 83.55%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5086 50.86%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9212 92.12%
Skin irritation - 0.6715 67.15%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5305 53.05%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.7198 71.98%
skin sensitisation - 0.8160 81.60%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7477 74.77%
Acute Oral Toxicity (c) I 0.5070 50.70%
Estrogen receptor binding + 0.7765 77.65%
Androgen receptor binding + 0.7814 78.14%
Thyroid receptor binding + 0.5224 52.24%
Glucocorticoid receptor binding + 0.7939 79.39%
Aromatase binding + 0.6087 60.87%
PPAR gamma + 0.7346 73.46%
Honey bee toxicity + 0.6367 63.67%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9453 94.53%

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 97.32% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.57% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.60% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.50% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.60% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.73% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.47% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.01% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 88.54% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.91% 96.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.61% 95.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.15% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.77% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.43% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.31% 91.07%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.02% 94.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.98% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 84.66% 94.73%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 84.35% 97.53%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.29% 97.28%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.06% 94.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.18% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.99% 92.62%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.79% 92.95%
CHEMBL2581 P07339 Cathepsin D 82.35% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.52% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.52% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.42% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 80.93% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.06% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.05% 97.14%

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 139583952
LOTUS LTS0031203
wikiData Q75069644