(1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
| Internal ID | 5f412def-5f8f-4ee0-b7f2-47aa348f2a4a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins |
| IUPAC Name | (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one |
| SMILES (Canonical) | CCC(C)C1C(C(CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C(C4=C(C=C(C(=C4)O)C)C(=O)O3)C)C)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)O)C |
| SMILES (Isomeric) | CC[C@H](C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C(/C4=C(C=C(C(=C4)O)C)C(=O)O3)\C)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O)C |
| InChI | InChI=1S/C48H72O13/c1-12-25(2)45-30(7)38(50)24-48(61-45)23-34-19-33(60-48)17-16-28(5)44(27(4)15-13-14-26(3)35-20-37(49)29(6)18-36(35)47(52)57-34)58-42-22-40(54-11)46(32(9)56-42)59-41-21-39(53-10)43(51)31(8)55-41/h13-16,18,20,25,27,30-34,38-46,49-51H,12,17,19,21-24H2,1-11H3/b15-13+,26-14+,28-16+/t25-,27-,30-,31-,32-,33+,34-,38-,39-,40-,41-,42-,43-,44-,45+,46-,48-/m0/s1 |
| InChI Key | ZRYHPEOHTDJRCY-BTKKCQBZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H72O13 |
| Molecular Weight | 857.10 g/mol |
| Exact Mass | 856.49729235 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 7.31 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/9e4c5030-8569-11ee-af45-a51ea6e83e1e.jpg "2D Structure of (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9531 | 95.31% |
| Caco-2 | - | 0.8678 | 86.78% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6049 | 60.49% |
| OATP2B1 inhibitior | - | 0.8697 | 86.97% |
| OATP1B1 inhibitior | + | 0.8302 | 83.02% |
| OATP1B3 inhibitior | + | 0.7943 | 79.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9846 | 98.46% |
| P-glycoprotein inhibitior | + | 0.7703 | 77.03% |
| P-glycoprotein substrate | + | 0.8551 | 85.51% |
| CYP3A4 substrate | + | 0.7341 | 73.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8516 | 85.16% |
| CYP3A4 inhibition | - | 0.8522 | 85.22% |
| CYP2C9 inhibition | - | 0.7608 | 76.08% |
| CYP2C19 inhibition | - | 0.6216 | 62.16% |
| CYP2D6 inhibition | - | 0.8647 | 86.47% |
| CYP1A2 inhibition | - | 0.7494 | 74.94% |
| CYP2C8 inhibition | + | 0.7314 | 73.14% |
| CYP inhibitory promiscuity | - | 0.7780 | 77.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6346 | 63.46% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9129 | 91.29% |
| Skin irritation | - | 0.7100 | 71.00% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7816 | 78.16% |
| Micronuclear | - | 0.6241 | 62.41% |
| Hepatotoxicity | + | 0.6908 | 69.08% |
| skin sensitisation | - | 0.8010 | 80.10% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8971 | 89.71% |
| Acute Oral Toxicity (c) | III | 0.3212 | 32.12% |
| Estrogen receptor binding | + | 0.8635 | 86.35% |
| Androgen receptor binding | + | 0.7179 | 71.79% |
| Thyroid receptor binding | + | 0.5638 | 56.38% |
| Glucocorticoid receptor binding | + | 0.7845 | 78.45% |
| Aromatase binding | + | 0.6449 | 64.49% |
| PPAR gamma | + | 0.7886 | 78.86% |
| Honey bee toxicity | - | 0.4879 | 48.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9843 | 98.43% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.33% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.73% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.55% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.12% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.15% | 97.21% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.70% | 93.40% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.22% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.66% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.33% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.28% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.11% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.82% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.85% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.08% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.92% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.74% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.04% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.02% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.65% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.46% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.60% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.13% | 95.89% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 83.05% | 95.52% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.13% | 97.36% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.07% | 99.15% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.17% | 97.28% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.67% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.02% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163035483 |
| LOTUS | LTS0201251 |
| wikiData | Q105382338 |