6'-Ethyl-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
| Internal ID | 75fe5ba3-cc6a-435e-a3da-1068eb3e0acd |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins |
| IUPAC Name | 6'-ethyl-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H50O8/c1-7-28-22(4)13-14-32(41-28)18-26-17-25(40-32)12-11-21(3)15-20(2)9-8-10-24(19-34)33(37)27(31(36)39-26)16-23(5)29(38-6)30(33)35/h8-11,16,20,22,25-30,34-35,37H,7,12-15,17-19H2,1-6H3 |
| InChI Key | KVTJTRFAAHQVBH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H50O8 |
| Molecular Weight | 574.70 g/mol |
| Exact Mass | 574.35056855 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 6'-Ethyl-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/235fffb0-8634-11ee-b684-87ec1beba590.jpg "2D Structure of 6'-Ethyl-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6694 | 66.94% |
| Caco-2 | - | 0.8199 | 81.99% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7987 | 79.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8477 | 84.77% |
| OATP1B3 inhibitior | + | 0.8056 | 80.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8943 | 89.43% |
| P-glycoprotein inhibitior | + | 0.7242 | 72.42% |
| P-glycoprotein substrate | + | 0.7517 | 75.17% |
| CYP3A4 substrate | + | 0.7211 | 72.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.9066 | 90.66% |
| CYP2C9 inhibition | - | 0.8888 | 88.88% |
| CYP2C19 inhibition | - | 0.8483 | 84.83% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | - | 0.8855 | 88.55% |
| CYP2C8 inhibition | + | 0.7033 | 70.33% |
| CYP inhibitory promiscuity | - | 0.9183 | 91.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6876 | 68.76% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9476 | 94.76% |
| Skin irritation | - | 0.6358 | 63.58% |
| Skin corrosion | - | 0.9567 | 95.67% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4016 | 40.16% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8971 | 89.71% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6504 | 65.04% |
| Acute Oral Toxicity (c) | III | 0.5188 | 51.88% |
| Estrogen receptor binding | + | 0.7195 | 71.95% |
| Androgen receptor binding | + | 0.7567 | 75.67% |
| Thyroid receptor binding | - | 0.5305 | 53.05% |
| Glucocorticoid receptor binding | + | 0.7792 | 77.92% |
| Aromatase binding | + | 0.7027 | 70.27% |
| PPAR gamma | + | 0.6506 | 65.06% |
| Honey bee toxicity | + | 0.7923 | 79.23% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9318 | 93.18% |
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 | 98.94% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.47% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.24% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.10% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.79% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.67% | 96.43% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.47% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.59% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.38% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.87% | 97.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.56% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.04% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.46% | 94.80% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.02% | 86.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.85% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.50% | 92.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.01% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.10% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.41% | 91.07% |
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.
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| There are no matching plants. |
| PubChem | 85285836 |
| LOTUS | LTS0189603 |
| wikiData | Q104170641 |