[4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
| Internal ID | cd61be2a-f323-4e22-b51f-2a77ceaacef7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O6/c1-14-8-7-9-15(2)22-18(11-10-14)19(13-27-23(22)29-17(4)26)20(28-16(3)25)12-21-24(5,6)30-21/h8,13,18,20-23H,2,7,9-12H2,1,3-6H3 |
| InChI Key | HYWGXXPXYSEUFQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 74.40 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f2ed5cd0-85a9-11ee-b480-7bfd3b484b81.jpg "2D Structure of [4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9715 | 97.15% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7449 | 74.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8874 | 88.74% |
| OATP1B3 inhibitior | + | 0.8543 | 85.43% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9738 | 97.38% |
| P-glycoprotein inhibitior | + | 0.7740 | 77.40% |
| P-glycoprotein substrate | - | 0.6076 | 60.76% |
| CYP3A4 substrate | + | 0.6628 | 66.28% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | - | 0.5585 | 55.85% |
| CYP2C9 inhibition | - | 0.8172 | 81.72% |
| CYP2C19 inhibition | - | 0.8039 | 80.39% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.6154 | 61.54% |
| CYP2C8 inhibition | + | 0.6618 | 66.18% |
| CYP inhibitory promiscuity | - | 0.9140 | 91.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6812 | 68.12% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.8537 | 85.37% |
| Skin irritation | - | 0.5620 | 56.20% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4164 | 41.64% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.6392 | 63.92% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5266 | 52.66% |
| Acute Oral Toxicity (c) | III | 0.6632 | 66.32% |
| Estrogen receptor binding | + | 0.8587 | 85.87% |
| Androgen receptor binding | + | 0.5997 | 59.97% |
| Thyroid receptor binding | + | 0.5678 | 56.78% |
| Glucocorticoid receptor binding | + | 0.8806 | 88.06% |
| Aromatase binding | + | 0.5550 | 55.50% |
| PPAR gamma | + | 0.7591 | 75.91% |
| Honey bee toxicity | - | 0.7875 | 78.75% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5355 | 53.55% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 | 95.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.28% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.50% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.70% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.45% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.35% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.72% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.58% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.37% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.34% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.57% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.89% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.69% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.01% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.34% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.64% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74080489 |
| LOTUS | LTS0120153 |
| wikiData | Q105035503 |