(1R,2S,12Z,14S,15R,17S)-2-Ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadec-12-en-4-one
| Internal ID | 7c79a677-e96b-4c40-8829-0f853ea7af93 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,2S,12Z,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadec-12-en-4-one |
| SMILES (Canonical) | CCC1C2CC3C(C2C=CCCCCCCCC(=O)O1)O3 |
| SMILES (Isomeric) | CC[C@H]1[C@@H]2C[C@H]3[C@@H]([C@H]2/C=C\CCCCCCCC(=O)O1)O3 |
| InChI | InChI=1S/C18H28O3/c1-2-15-14-12-16-18(21-16)13(14)10-8-6-4-3-5-7-9-11-17(19)20-15/h8,10,13-16,18H,2-7,9,11-12H2,1H3/b10-8-/t13-,14+,15-,16-,18+/m0/s1 |
| InChI Key | LGEIXYGSQMJMKE-RLHIQTTISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H28O3 |
| Molecular Weight | 292.40 g/mol |
| Exact Mass | 292.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2S,12Z,14S,15R,17S)-2-Ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadec-12-en-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r2s12z14s15r17s-2-ethyl-316-dioxatricyclo124001517octadec-12-en-4-one.jpg "2D Structure of (1R,2S,12Z,14S,15R,17S)-2-Ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadec-12-en-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7523 | 75.23% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.5108 | 51.08% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.8514 | 85.14% |
| OATP1B3 inhibitior | + | 0.9636 | 96.36% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5793 | 57.93% |
| P-glycoprotein inhibitior | - | 0.7839 | 78.39% |
| P-glycoprotein substrate | - | 0.8732 | 87.32% |
| CYP3A4 substrate | + | 0.5341 | 53.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | - | 0.9288 | 92.88% |
| CYP2C9 inhibition | - | 0.8686 | 86.86% |
| CYP2C19 inhibition | - | 0.7285 | 72.85% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.6578 | 65.78% |
| CYP2C8 inhibition | - | 0.8539 | 85.39% |
| CYP inhibitory promiscuity | - | 0.8470 | 84.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6378 | 63.78% |
| Eye corrosion | - | 0.8852 | 88.52% |
| Eye irritation | - | 0.8075 | 80.75% |
| Skin irritation | - | 0.7332 | 73.32% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7513 | 75.13% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8076 | 80.76% |
| Acute Oral Toxicity (c) | III | 0.7686 | 76.86% |
| Estrogen receptor binding | + | 0.5494 | 54.94% |
| Androgen receptor binding | - | 0.7818 | 78.18% |
| Thyroid receptor binding | - | 0.5454 | 54.54% |
| Glucocorticoid receptor binding | - | 0.6228 | 62.28% |
| Aromatase binding | - | 0.7573 | 75.73% |
| PPAR gamma | - | 0.5784 | 57.84% |
| Honey bee toxicity | - | 0.8269 | 82.69% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7661 | 76.61% |
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 | 95.25% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.48% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.25% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.49% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.23% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.17% | 90.08% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.77% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.24% | 94.73% |
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 | 23428256 |
| LOTUS | LTS0245828 |
| wikiData | Q104402291 |