6'-Butan-2-yl-4',24-dihydroxy-12-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione
| Internal ID | 58e2b726-6039-4f2b-9c98-54702c05ff1b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins |
| IUPAC Name | 6'-butan-2-yl-4',24-dihydroxy-12-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione |
| SMILES (Canonical) | CCC(C)C1C(C(CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)O)C |
| SMILES (Isomeric) | CCC(C)C1C(C(CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)O)C |
| InChI | InChI=1S/C48H72O15/c1-11-24(2)43-28(6)35(49)22-47(63-43)21-33-18-32(62-47)16-15-26(4)42(25(3)13-12-14-31-23-56-45-40(50)27(5)17-34(46(52)59-33)48(31,45)53)60-39-20-37(55-10)44(30(8)58-39)61-38-19-36(54-9)41(51)29(7)57-38/h12-15,17,24-25,28-30,32-39,41-45,49,51,53H,11,16,18-23H2,1-10H3 |
| InChI Key | KTEKSHMTSRFZPC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H72O15 |
| Molecular Weight | 889.10 g/mol |
| Exact Mass | 888.48712159 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 6'-Butan-2-yl-4',24-dihydroxy-12-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/36f70e90-821c-11ee-8977-07286ec99b96.jpg "2D Structure of 6'-Butan-2-yl-4',24-dihydroxy-12-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.8726 | 87.26% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7669 | 76.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8560 | 85.60% |
| OATP1B3 inhibitior | + | 0.8864 | 88.64% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8864 | 88.64% |
| BSEP inhibitior | + | 0.9781 | 97.81% |
| P-glycoprotein inhibitior | + | 0.7759 | 77.59% |
| P-glycoprotein substrate | + | 0.8952 | 89.52% |
| CYP3A4 substrate | + | 0.7427 | 74.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8985 | 89.85% |
| CYP3A4 inhibition | - | 0.6302 | 63.02% |
| CYP2C9 inhibition | - | 0.8810 | 88.10% |
| CYP2C19 inhibition | - | 0.9271 | 92.71% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.9099 | 90.99% |
| CYP2C8 inhibition | + | 0.7288 | 72.88% |
| CYP inhibitory promiscuity | - | 0.8394 | 83.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4490 | 44.90% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9108 | 91.08% |
| Skin irritation | + | 0.5226 | 52.26% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6848 | 68.48% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6949 | 69.49% |
| skin sensitisation | - | 0.8811 | 88.11% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8226 | 82.26% |
| Acute Oral Toxicity (c) | I | 0.4154 | 41.54% |
| Estrogen receptor binding | + | 0.8775 | 87.75% |
| Androgen receptor binding | + | 0.7962 | 79.62% |
| Thyroid receptor binding | + | 0.5533 | 55.33% |
| Glucocorticoid receptor binding | + | 0.7724 | 77.24% |
| Aromatase binding | + | 0.6256 | 62.56% |
| PPAR gamma | + | 0.7974 | 79.74% |
| Honey bee toxicity | + | 0.7074 | 70.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9621 | 96.21% |
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 | 98.53% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.77% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.80% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.33% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.26% | 96.77% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.07% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.80% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.42% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.32% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.39% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.36% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.08% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.85% | 96.47% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.07% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.52% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.43% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.37% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.32% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.20% | 96.43% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.59% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.96% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.56% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.90% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.55% | 93.56% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.13% | 92.78% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.87% | 92.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.76% | 97.36% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.43% | 92.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.26% | 93.40% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.83% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162910942 |
| LOTUS | LTS0207319 |
| wikiData | Q105145728 |